D-I-TASSER Q96S16-D1

D-I-TASSER results for Q96S16-D1

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>Q96S16 (264 residues)
MAPASRLLALWALAAVALPGSGAEGDGGWRPGGPGAVAEEERCTVERRADLTYAEFVQQY
AFVRPVILQGLTDNSRFRALCSRDRLLASFGDRVVRLSTANTYSYHKVDLPFQEYVEQLL
HPQDPTSLGNDTLYFFGDNNFTEWASLFRHYSPPPFGLLGTAPAYSFGIAGAGSGVPFHW
HGPGYSEVIYGRKRWFLYPPEKTPEFHPNKTTLAWLRDTYPALPPSARPLECTIRAGEVL
YFPDRWWHATLNLDTSVFISTFLG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MAPASRLLALWALAAVALPGSGAEGDGGWRPGGPGAVAEEERCTVERRADLTYAEFVQQYAFVRPVILQGLTDNSRFRALCSRDRLLASFGDRVVRLSTANTYSYHKVDLPFQEYVEQLLHPQDPTSLGNDTLYFFGDNNFTEWASLFRHYSPPPFGLLGTAPAYSFGIAGAGSGVPFHWHGPGYSEVIYGRKRWFLYPPEKTPEFHPNKTTLAWLRDTYPALPPSARPLECTIRAGEVLYFPDRWWHATLNLDTSVFISTFLG
Prediction	CCCHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCSSSSCCCCCCCCCCCCCHHHHHHHHCCCSSSSSSCCCCCCSSSSSCHHHHHHHHHHHHCCCCCCCCCCSSSCCCCCCHHHHHHHHHCCCCCCCCCCCCCCSSSSCCCCCCCCCCCCCCCSSSSSSSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCSSSSSCCCSSSSSCCCCSSSSSSCCCSSSSSSSSC
Confidence	962246787765321036865467889855577665520137987647899999999987039988983876788421248999999870697289874478874168721999999998621123457776233044332012789987446743344567751699827997534643477469999822699994454463223565433211113601221477369996898299828994599997798499999639
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MAPASRLLALWALAAVALPGSGAEGDGGWRPGGPGAVAEEERCTVERRADLTYAEFVQQYAFVRPVILQGLTDNSRFRALCSRDRLLASFGDRVVRLSTANTYSYHKVDLPFQEYVEQLLHPQDPTSLGNDTLYFFGDNNFTEWASLFRHYSPPPFGLLGTAPAYSFGIAGAGSGVPFHWHGPGYSEVIYGRKRWFLYPPEKTPEFHPNKTTLAWLRDTYPALPPSARPLECTIRAGEVLYFPDRWWHATLNLDTSVFISTFLG
Prediction	622123102121223331415636663314445354335455140531660426302640266310003200641402540226202620452403022265452442322023003202424433424243020222232200220130032132223343321000001210203243312000000213220000024325422332231321323134045424003110400000001320000020244000112247
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of AttentionPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCSSSSCCCCCCCCCCCCCHHHHHHHHCCCSSSSSSCCCCCCSSSSSCHHHHHHHHHHHHCCCCCCCCCCSSSCCCCCCHHHHHHHHHCCCCCCCCCCCCCCSSSSCCCCCCCCCCCCCCCSSSSSSSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCSSSSSCCCSSSSSCCCCSSSSSSCCCSSSSSSSSC
MAPASRLLALWALAAVALPGSGAEGDGGWRPGGPGAVAEEERCTVERRADLTYAEFVQQYAFVRPVILQGLTDNSRFRALCSRDRLLASFGDRVVRLSTANTYSYHKVDLPFQEYVEQLLHPQDPTSLGNDTLYFFGDNNFTEWASLFRHYSPPPFGLLGTAPAYSFGIAGAGSGVPFHWHGPGYSEVIYGRKRWFLYPPEKTPEFHPNKTTLAWLRDTYPALPPSARPLECTIRAGEVLYFPDRWWHATLNLDTSVFISTFLG

3uyjA

0.21

0.17

5.55

1.17

DEthreader

------------------------LIP-D---------VKLEKTVPRLHRPSLQHFREQFLPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYEWSQTLMTVNEFISKYIVNEP--RD---VGYLAQHQLFDQIPELKQDISIPDYCGGEEEITINAWFGPQGTISPLHQDQQNFLVQVMGRKYIRLYSPQESGALYTSQVDVNPDLEKFPKFAK-APFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.22

0.19

5.86

2.55

SPARKS-K

----------------------------------GLIPDVKLETVPRLHRPSLQHFREQFLPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTWSQTLMTVNEFISKYIVNEPRDV-----GYLAQHQLFDQIPELKQDISIPDYCGEEEEITINAWFGPQGTISPLHQDQQNFLVQVMGRKYIRLYSPQESGALYPHNTQVDVELEKFPKF-AKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.24

0.19

6.04

0.92

MapAlign

-----------------------------------------EKTVPRLHRPSLQHFREQFLPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYEWSQTLMTVNEFISKYI-----VNEPRDVGYLAQHQLFDQIPELKQDISIPDYCSLGDGITINAWFGPQGTISPLHQDQQNFLVQVMGRKYIRLYSPQESGALYPHNTSQVDVLEKFPKFA-KAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.22

0.19

5.97

0.69

CEthreader

---------------------------------GLIPDVKLEKTVPRLHRPSLQHFREQFLVGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTWSQTLMTVNEFISKYIVNE-----PRDVGYLAQHQLFDQIPELKQDISIPDYCSLGDGITINAWFGPQGTISPLHQDQQNFLVQVMGRKYIRLYSPQESGALYPHNTSQVDVENPDFPKFAKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.23

0.19

6.07

1.93

MUSTER

--------------------------------GLIPDVKLEK-TVPRLHRPSLQHFREQFLPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYEWSQTLMTVNEFISKYIVNEPRDV-----GYLAQHQLFDQIPELKQDISIPDYCSLGDGITINAWFGPQGTISPLHQDPQNFLVQVMGRKYIRLYSPQESGALYPHNDVENPDLEKFPKFAK-APFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.23

0.19

6.06

2.75

HHsearch

----------------------------------GLIPDKLEKTVPRLHRPSLQHFREQFLPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYEWSQTLMTVNEFISKYIVNE-----PRDVGYLAQHQLFDQIPELKQDISIPDYCSLGEEITINAWFGPQGTISPLHQDPQNFLVQVMGRKYIRLYSPQESGALYPHNSQVNPDLEKFPKFAK-APFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.21

0.18

5.76

2.20

FFAS-3D

-IPDVKL----------------------------------EKTVPRLHRPSLQHFREQFLPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTWSQTLMTVNEFISKYIVNEPRDVG-----YLAQHQLFDQIPELKQDISIPDYCGEEEEITINAWFGPQGTISPHQDPQQNFLVQVMGRKYIRLYSPQESGALYPHNTSQVDVENPDLPKFAKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3uyjA

0.20

0.17

5.33

1.20

EigenThreader

--------------------------------GLIPDVKLEKTVPRLHRPSLQHFREQFLVPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTEWSTLMTVNEFISKYI---VNEPRDVGYLAQHQLFDQI--PELKQDISIPDYCGEEEEITINAWFGPQGTISPLHQDPQQFLVQVMGRKYIRLYSPQESGALYPHNTS--------QPKFAKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

6f4qA

0.23

0.19

5.83

3.04

CNFpred

-------------------------------------------TVPRLHRPSLQHFREQFLVGRPVILKGVADHWPAMQKWSLEYIQEIAGARTVPVEVGSRYTWSQTLMTVNEFISKYIVN-----EPRDVGYLACHQLFDQIPELKQDISIPDYASLG-EITINAWFGPQGTISPLHQDPQNFLVQVMGRKYIRLYSPQESGALYPHTSQVDVENPDLEKFPAKAPFLSAILSPGEILFIPVKYWHYVRALDLSFSVSFWWS

3al5A

0.18

0.16

5.03

1.17

DEthreader

------------------------------------Q---HLPVPRLEGVSREQFMQHLYPQRKPLVLEGID-LGPCTSKWTVDYLSQVGGKKEVKIHVQMDFKFVYRTLPFDQLVQRAAEKHKFVSED-EKYYLRSLGEIKQFPLLKGDIKFPEFFKEEQFFSSVFRISSPGLQLWTHYDVDNLLIQVTGKKRVVLFSPRDAQYLYKSEVLNIPDLAKYPLFSK-ARRYECSLEAGDVLFIPALWFHNVISEEFGVGVNIFWK

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8133

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of AttentionPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	3uyjA	0.82	1.34	0.218	0.852	model1_3uyjA.pdb.gz
2	2w0xA	0.79	2.98	0.175	0.905	model1_2w0xA.pdb.gz
3	3al5A	0.76	2.05	0.194	0.830	model1_3al5A.pdb.gz
4	4qszA2	0.76	2.15	0.197	0.826	model1_4qszA2.pdb.gz
5	3ptrB	0.71	3.07	0.135	0.837	model1_3ptrB.pdb.gz
6	3kv4A2	0.71	3.21	0.121	0.845	model1_3kv4A2.pdb.gz
7	4diqA	0.61	3.50	0.119	0.742	model1_4diqA.pdb.gz
8	2xdvA1	0.53	3.37	0.139	0.636	model1_2xdvA1.pdb.gz
9	2zklA2	0.34	1.99	0.186	0.364	model1_2zklA2.pdb.gz
10	1eu8A	0.30	6.68	0.036	0.561	model1_1eu8A.pdb.gz

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0003824	0.94	catalytic activity
GO:0016491	0.86	oxidoreductase activity
GO:0016706	0.85	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, 2-oxoglutarate as one donor, and incorporation of one atom each of oxygen into both donors
GO:0043167	0.84	ion binding
GO:0046872	0.83	metal ion binding
GO:0046914	0.79	transition metal ion binding
GO:0005506	0.76	iron ion binding
GO:0042802	0.70	identical protein binding
GO:0042803	0.68	protein homodimerization activity
GO:1901363	0.67	heterocyclic compound binding
GO:0097159	0.67	organic cyclic compound binding
GO:0032452	0.65	histone demethylase activity
GO:0003676	0.65	nucleic acid binding
GO:0003723	0.59	RNA binding
GO:0070815	0.53	peptidyl-lysine 5-dioxygenase activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0008152	0.97	metabolic process
GO:0009987	0.96	cellular process
GO:0071704	0.93	organic substance metabolic process
GO:0044238	0.93	primary metabolic process
GO:0044237	0.93	cellular metabolic process
GO:0044260	0.92	cellular macromolecule metabolic process
GO:0044699	0.90	single-organism process
GO:0043412	0.90	macromolecule modification
GO:0006464	0.84	cellular protein modification process
GO:0065007	0.80	biological regulation
GO:0050789	0.79	regulation of biological process
GO:0044710	0.79	single-organism metabolic process
GO:0050794	0.75	regulation of cellular process
GO:0071840	0.73	cellular component organization or biogenesis
GO:0080090	0.69	regulation of primary metabolic process
GO:0060255	0.69	regulation of macromolecule metabolic process
GO:0031323	0.69	regulation of cellular metabolic process
GO:0051252	0.67	regulation of RNA metabolic process
GO:0018193	0.67	peptidyl-amino acid modification
GO:0016043	0.67	cellular component organization
GO:0010468	0.67	regulation of gene expression
GO:0006325	0.65	chromatin organization
GO:0044763	0.64	single-organism cellular process
GO:0055114	0.60	oxidation-reduction process
GO:0018126	0.53	protein hydroxylation
GO:0044767	0.51	single-organism developmental process
GO:0018395	0.51	peptidyl-lysine hydroxylation to 5-hydroxy-L-lysine
GO:1901576	0.50	organic substance biosynthetic process
GO:0016570	0.50	histone modification

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0043226	0.93	organelle
GO:0044464	0.92	cell part
GO:0044424	0.89	intracellular part
GO:0043227	0.89	membrane-bounded organelle
GO:0043229	0.78	intracellular organelle
GO:0043231	0.72	intracellular membrane-bounded organelle
GO:0005634	0.70	nucleus

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.060	2yu1A	0.717	3.15	0.101	0.852	1.14.11.27	NA
2	0.060	1uw8A	0.449	4.87	0.109	0.614	4.1.1.2	NA
3	0.060	1zcjA	0.366	6.15	0.055	0.636	1.1.1.35	NA
4	0.060	3eqeA	0.374	3.54	0.100	0.458	1.13.11.20	179,188,257
5	0.060	3elnA	0.393	3.52	0.113	0.473	1.13.11.20	NA

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (EC) number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Ligand Binding Sites

Template proteins with similar binding site:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.32	1yciA	0.781	2.77	0.184	0.886	1.16	UUU	complex1.pdb.gz	134,136,166,168,176,179,181,184,186,193,248,250,260,262
2	0.31	3kcyA	0.782	2.68	0.184	0.883	1.02	UUU	complex2.pdb.gz	137,166,168,179,181,186,248,250,262
3	0.17	3pdqA	0.661	3.61	0.116	0.811	0.88	KC6	complex3.pdb.gz	134,137,168,176,179,181,193,195,248

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.