D-I-TASSER P98170-D2

D-I-TASSER results for P98170-D2

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

Input Sequence in FASTA format

>P98170 (133 residues)
NSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEAR
LKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPN
CFFVLGRNLNIRS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| NSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRS
Prediction	CCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCHHHHHHHCCSSCCCCCSSSSCSCCCSSCCCCCCCCHHHHHHHHCCCCCSSSCCCCCCCC
Confidence	9853206742147778998543567767677655566433466656789995310899999987218887777999999709657499941792126877148899999999999979799123245778889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| NSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRS
Prediction	8553541624155246646414454434651523352443363445430534303327332613542154341325300500111244613020111433054044734114203521471310344526468
	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

                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCHHHHHHHCCSSCCCCCSSSSCSCCCSSCCCCCCCCHHHHHHHHCCCCCSSSCCCCCCCC
NSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRS

1c9qA

0.98

0.68

18.96

1.00

DEthreader

---------------------------------------VVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNI--

1c9qA

0.98

0.86

24.02

4.96

SPARKS-K

-----------------RDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNIRS

1oxqB

0.46

0.28

8.12

1.45

MapAlign

----------------------------------------------RGPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPSCQFLLRS------

1oxqB

0.40

0.28

8.21

1.33

CEthreader

----------------------------------------AGATLSRGPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPSCQFLLRSKGRDFV

1c9qA

0.98

0.86

24.02

3.19

MUSTER

-----------------RDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNIRS

3t6pA

0.39

0.24

7.11

3.53

HHsearch

---------------------------------------------------GSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFSCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFV

1c9qA

0.98

0.86

24.02

1.84

FFAS-3D

-----------------RDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNIRS

1c9qA

0.98

0.86

24.02

1.42

EigenThreader

-----------------RDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNIRS

1i3oE

0.98

0.82

22.96

3.26

CNFpred

--------------------FALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRNLNI--

1jd5A

0.39

0.25

7.33

1.00

DEthreader

--------------------------------------------GNYFPQYPEYAIETARLRTFEAWPRNLKQKPHQLAEAGFFYTGVGDRVRCFSCGGGLMDWNDNDEPWEQHALWLSQCRFVKLMK-----

(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	0.6412

(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	1c9qA	0.61	1.88	0.759	0.677	model1_1c9qA.pdb.gz
2	1oxqB	0.60	1.44	0.398	0.639	model1_1oxqB.pdb.gz
3	1jd5A	0.59	1.66	0.371	0.632	model1_1jd5A.pdb.gz
4	2vm5A	0.55	1.91	0.394	0.594	model1_2vm5A.pdb.gz
5	3t6pA1	0.55	1.30	0.390	0.579	model1_3t6pA1.pdb.gz
6	2qraC	0.54	1.73	0.387	0.602	model1_2qraC.pdb.gz
7	3m0aD	0.51	1.35	0.378	0.541	model1_3m0aD.pdb.gz
8	1tftA	0.46	2.78	0.240	0.564	model1_1tftA.pdb.gz
9	3p1lA1	0.27	5.28	0.058	0.526	model1_3p1lA1.pdb.gz
10	2xbgA2	0.26	4.30	0.045	0.413	model1_2xbgA2.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	0.95	catalytic activity
GO:0016740	0.94	transferase activity
GO:0004842	0.93	ubiquitin-protein transferase activity
GO:0061134	0.78	peptidase regulator activity
GO:0004857	0.78	enzyme inhibitor activity
GO:0004869	0.77	cysteine-type endopeptidase inhibitor activity
GO:0043027	0.50	cysteine-type endopeptidase inhibitor activity involved in apoptotic process

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:0065007	1.00	biological regulation
GO:0050789	1.00	regulation of biological process
GO:0050794	0.99	regulation of cellular process
GO:0009987	0.91	cellular process
GO:0009966	0.91	regulation of signal transduction
GO:0048523	0.86	negative regulation of cellular process
GO:0044699	0.86	single-organism process
GO:0043066	0.85	negative regulation of apoptotic process
GO:0044763	0.83	single-organism cellular process
GO:0019222	0.82	regulation of metabolic process
GO:0080090	0.81	regulation of primary metabolic process
GO:0060255	0.81	regulation of macromolecule metabolic process
GO:0031323	0.81	regulation of cellular metabolic process
GO:0009892	0.79	negative regulation of metabolic process
GO:0032268	0.78	regulation of cellular protein metabolic process
GO:0031324	0.78	negative regulation of cellular metabolic process
GO:0016043	0.78	cellular component organization
GO:0010605	0.78	negative regulation of macromolecule metabolic process
GO:0050790	0.77	regulation of catalytic activity
GO:0032269	0.77	negative regulation of cellular protein metabolic process
GO:0030162	0.77	regulation of proteolysis
GO:0022607	0.77	cellular component assembly
GO:0022402	0.77	cell cycle process
GO:1903047	0.76	mitotic cell cycle process
GO:1902589	0.76	single-organism organelle organization
GO:0043154	0.76	negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0051225	0.75	spindle assembly
GO:0010468	0.75	regulation of gene expression
GO:0090307	0.74	mitotic spindle assembly
GO:0010629	0.73	negative regulation of gene expression
GO:1990001	0.71	inhibition of cysteine-type endopeptidase activity involved in apoptotic process

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:0044424	0.99	intracellular part
GO:0005737	0.93	cytoplasm
GO:0044446	0.83	intracellular organelle part
GO:0043226	0.83	organelle
GO:0043229	0.82	intracellular organelle
GO:0043227	0.82	membrane-bounded organelle
GO:0043231	0.80	intracellular membrane-bounded organelle
GO:0044430	0.79	cytoskeletal part
GO:0005634	0.78	nucleus
GO:0005876	0.76	spindle microtubule

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	0.346	1nw9A	0.565	1.29	0.381	0.594	3.4.22.62	54,90,95,97,101,104,119,121
2	0.060	2vz9B	0.435	4.68	0.085	0.759	2.3.1.85	NA
3	0.060	1dp5A	0.431	4.76	0.057	0.707	3.4.23.25	NA
4	0.060	1ayxA	0.417	5.03	0.070	0.767	3.2.1.3	113
5	0.060	1eedP	0.372	4.75	0.040	0.662	3.4.23.22	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	0.39	1sdzA	0.544	2.01	0.407	0.609	1.32	III	complex1.pdb.gz	97,98,99,100,101,102,103,108,113,117,118
2	0.26	2i3hA	0.570	1.63	0.430	0.609	1.01	III	complex2.pdb.gz	86,91,92,93,113,118
3	0.25	1q4qG	0.585	1.33	0.379	0.617	1.42	III	complex3.pdb.gz	50,51,86,91,92,93,98,100,101,102,103,104,105,108,113,117
4	0.22	2opyA	0.574	1.56	0.363	0.617	1.01	CO9	complex4.pdb.gz	86,92,100,101,102,103,113
5	0.19	1g731	0.563	1.34	0.381	0.594	1.34	III	complex5.pdb.gz	49,50,51,52,53,54,59,62,66,84,86
6	0.12	3cm7D	0.575	1.42	0.372	0.609	1.26	X22	complex6.pdb.gz	50,97,98,99,116,117,118,119
7	0.07	1xb12	0.569	1.38	0.400	0.602	1.48	III	complex7.pdb.gz	55,56,57,58,60,62,95,123
8	0.07	2pop0	0.553	1.61	0.392	0.594	1.45	III	complex8.pdb.gz	91,93,98,99,100,102,103,105,108,113,116,117,119
9	0.06	2pop4	0.560	1.58	0.387	0.602	1.37	III	complex9.pdb.gz	65,69,70,72,74,77,80,106,109,110,111,112,115,123
10	0.06	1nw90	0.565	1.29	0.381	0.594	1.30	III	complex10.pdb.gz	86,97,99,100,101,102,103,104,108,113,116,117,118,119,120

	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.