D-I-TASSER Q05940-D1

D-I-TASSER results for Q05940-D1

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

Input Sequence in FASTA format

>Q05940 (277 residues)
MALSELALVRWLQESRRSRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSIKHEKNATEI
QTARPVHTASISDSFQSIFSYYDNSTMVTGNATRDLTLHQTATQHMVTNASAVPSDCPSE
DKDLLNENVQVGLLFASKATVQLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSS
SYAFLLIARSLQGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGS
VLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MALSELALVRWLQESRRSRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSIKHEKNATEIQTARPVHTASISDSFQSIFSYYDNSTMVTGNATRDLTLHQTATQHMVTNASAVPSDCPSEDKDLLNENVQVGLLFASKATVQLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIARSLQGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGSVLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQP
Prediction	CCCCHHHHHHHHHCHCCCCCSSSHHHHHHHHHHHHHHHSSCCCCHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCHHHHHHCHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCC
Confidence	9831212788875130257467415679998760234200035667899725899877666789988888888777777878887667876414799999999999832403564218999984996137899999999999999876665653228717999999999999999997368999999999999989999999999865416998899999999999999999998878899996036357999999999999999998357899998
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MALSELALVRWLQESRRSRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSIKHEKNATEIQTARPVHTASISDSFQSIFSYYDNSTMVTGNATRDLTLHQTATQHMVTNASAVPSDCPSEDKDLLNENVQVGLLFASKATVQLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIARSLQGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGSVLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQP
Prediction	6324313025205523712000000002002112222000000003001215355554545456444444455434443433543432445331100000113113334320100001201641424322010011131333133303113002332223011201331332121002132112012212211321123312020000011246630010001311331323332133003101333131002000211220321010003354778
	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

CCCCHHHHHHHHHCHCCCCCSSSHHHHHHHHHHHHHHHSSCCCCHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCHHHHHHCHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCC
MALSELALVRWLQESRRSRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSIKHEKNATEIQTARPVHTASISDSFQSIFSYYDNSTMVTGNATRDLTLHQTATQHMVTNASAVPSDCPSEDKDLLNENVQVGLLFASKATVQLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIARSLQGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGSVLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQP

6e8jA

0.19

0.13

4.19

1.00

DEthreader

------------GSK-PYRSYVLLALTLIYTLNFIDRTVITVVA-QPIINTFS---------------------------------------------------------------------L--S-DAQWGLLTGPPFALFYAMGIPIAMWADRGNRVFIISLCVIIWSIMTVFCGLAASFIWLLLFRVGVAIGEAGCTPPANSIITDYYPP-KSRANAIGIYSMGVTVGGVMAQLFGGALAGLQGWRLVFVIVGAPGILVALILWLTTREPPRGY

3wdoA2

0.14

0.10

3.34

2.29

SPARKS-K

ESGMVKGSFSKVLAEP-----RLLKLNFGIMCLHMLLMSTFVALPGQLADAGFPA------------------------------------------------------------------------AEHWKVYLATMLIAFGSVVPFIIYAEVKRKMKQVFVFCVGLIVVAEIVLWNATQFWQLVVGVQLFFVAFNLMEALLPSLISKESPAG-YKGTAMGVYSTSQFLGVAIGGSLGGWIDGMFDGQGVFLAGAMLAAVWLAVASTMKEPPY---

4ikvA

0.15

0.11

3.76

0.58

MapAlign

---KQQIAASVPQRGFFGHPKGLFTLFFTEFWERFSYYGMRAILVYYMY-------------------------------------------------------------------YEVSKGGLGLDEHLALAIMSIYGALVYMSGIIGGWLADRFGTSRAVFYGGLLIMAGHIALAIPGGVAALFVSMALIVLGTGLLKPNVSSIVGDMYPGDDRRDAGFSIFYMGINLGAFLAPLVVGTAGMKYNFHLGFGLAAVGMFLGLVVFVATLGLAGT--

6g9xA1

0.18

0.12

3.77

0.34

CEthreader

---------------TMPRWVPLLLGLLGSTTCGMLLYAWSVFIKPLNAE----------------------------------------------------------------------------SRAEIAMAFAICCLIFGLMTFPAGRLSDKMGPRKVVMTGGVLLAIGFILSGFIQSKYQLYITYGIAGFGGGMIYLPPIATAPKWW--PDRRALATGFAVVGLGLGSFLMGPLATYIIE---WRYVFWYCGVAMGIMALIAGAFLEPPPAGW

4ikvA1

0.14

0.11

3.68

1.08

MUSTER

SIDKQQIAASVPQRGFFGHPKGLFTLFFTEFWERFSYYGMRAILVYYMYY-------------------------------------------------------------------EVSKGGLGLDEHLALAIMSIYGALVYMSGIIGGWLADRVGTSRAVFYGGLLIMAGHIALAIPGGVAALFVSMALIVLGTGLLKPNVSSIVGDMYKPDDRRDAGFSIFYMGINLGAFLAPLVVGTAGMKYNFHLGFGLAAVGMFLGLVVFVATRKKNLGLA

4zowA

0.14

0.10

3.32

1.51

HHsearch

-------------RLGRQALLFPLCLVLYEFSTYIGNDMIQPGMLAVVEQYQA-------------------------------------------------------------------------GIDWVPTSMTAYLAGGMFLQWLLGPLSDRIGRRPVMLAGVVWFIVTCLAILLAQNIEQFTLLRFLQGISLCFIGAVGYAAIRESF-EEAVCIKITALMANVALIAPLLGPLVGAAWIHVLPWEGMFVLFAALAAISFFGLQRAMPETATRI

4zowA1

0.15

0.10

3.40

2.03

FFAS-3D

---------------RLGRQLFPLCLVLYEFSTYIGNDMIQPGMLA-------------------------------------------------------------------------VVEQYQAGIDWVPTSMTAYLAGGMFLQWLLGPLSDRIGRRPVMLAGVVWFIVTCLAILLAQNIEQFTLLRFLQGISLCFIGAVGYAAIRESF-EEAVCIKITALMANVALIAPLLGPLVGAAWIHVLPWEGMFVLFAALAAISFFGLQRAMPETATR-

6e8jA1

0.21

0.14

4.49

0.90

EigenThreader

-------------GSKPYRSYVLLALTLIYTLNFIDRTVITVVAQPIINTFS-------------------------------------------------------------------------LSDAQWGLLTGPFALFYALMGIPIAMWADRGNRVFIISLCVIIWSIMTVFCGLAASFIWLLLFRVGVAIGEAGCTPPANSIITDYYP-PKSRANAIGIYSMGVTVGGVMAQLFGGALAEVEGWRLVFVIVGAPGILVALILWLTTREPPRGY

4apsA

0.17

0.12

3.90

1.49

CNFpred

--------------------LGLSTLFMTEMWERFSYYGMRAILLYYMWFLIS-------------------------------------------------------------------TGDLHITRATAASIMAIYASMVYLSGTIGGFVADRIGARPAVFWGGVLIMLGHIVLALPFGASALFGSIILIIIGTGFLKPNVSTLVGTLYDHDRRRDAGFSIFVFGINLGAFIAPLIVGAAQEAAGYHVAFSLAAIGMFIGLLVYYFGGKKTLDPH

6e8jA1

0.19

0.13

4.19

1.00

DEthreader

------------GSK-PYRSYVLLALTLIYTLNFIDRTVITVVA-QPIINTFS---------------------------------------------------------------------L--S-DAQWGLLTGPPFALFYAMGIPIAMWADRGNRVFIISLCVIIWSIMTVFCGLAASFIWLLLFRVGVAIGEAGCTPPANSIITDYYPP-KSRANAIGIYSMGVTVGGVMAQLFGGALAGLQGWRLVFVIVGAPGILVALILWLTTREPPRGY

(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	0.7355

(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	4ikvA1	0.65	2.85	0.150	0.740	model1_4ikvA1.pdb.gz
2	6exsA	0.64	2.66	0.119	0.729	model1_6exsA.pdb.gz
3	6h7dA1	0.64	2.74	0.141	0.740	model1_6h7dA1.pdb.gz
4	6e8jA1	0.64	1.89	0.195	0.686	model1_6e8jA1.pdb.gz
5	6e9nA	0.63	1.72	0.182	0.675	model1_6e9nA.pdb.gz
6	3wdoA1	0.63	1.84	0.194	0.675	model1_3wdoA1.pdb.gz
7	4w6vA1	0.63	2.36	0.144	0.704	model1_4w6vA1.pdb.gz
8	4apsA1	0.62	2.63	0.172	0.693	model1_4apsA1.pdb.gz
9	4lepA	0.61	2.27	0.133	0.679	model1_4lepA.pdb.gz
10	4zowA	0.61	2.32	0.142	0.686	model1_4zowA.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:0005215	0.99	transporter activity
GO:0022857	0.95	transmembrane transporter activity
GO:0022892	0.83	substrate-specific transporter activity
GO:0022891	0.82	substrate-specific transmembrane transporter activity
GO:0022804	0.78	active transmembrane transporter activity
GO:0008504	0.76	monoamine transmembrane transporter activity
GO:1901618	0.58	organic hydroxy compound transmembrane transporter activity
GO:0015222	0.57	serotonin transmembrane transporter 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:0006810	0.98	transport
GO:0044699	0.95	single-organism process
GO:0044765	0.92	single-organism transport
GO:0009987	0.92	cellular process
GO:0044763	0.89	single-organism cellular process
GO:0006836	0.88	neurotransmitter transport
GO:0007268	0.85	chemical synaptic transmission
GO:0071702	0.76	organic substance transport
GO:0071705	0.73	nitrogen compound transport
GO:0051649	0.71	establishment of localization in cell
GO:0015842	0.70	aminergic neurotransmitter loading into synaptic vesicle

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:0044464	0.98	cell part
GO:0016021	0.95	integral component of membrane
GO:0044459	0.90	plasma membrane part
GO:0005887	0.89	integral component of plasma membrane
GO:0044424	0.88	intracellular part
GO:0044444	0.85	cytoplasmic part
GO:0016020	0.83	membrane
GO:0044446	0.79	intracellular organelle part
GO:0097458	0.78	neuron part
GO:0044456	0.77	synapse part
GO:0098588	0.76	bounding membrane of organelle
GO:0098805	0.75	whole membrane
GO:0044433	0.75	cytoplasmic vesicle part
GO:0030659	0.74	cytoplasmic vesicle membrane
GO:0044463	0.73	cell projection part
GO:0030672	0.73	synaptic vesicle membrane
GO:0043195	0.72	terminal bouton

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	1t9gC	0.381	5.83	0.034	0.607	1.3.99.3	NA
2	0.060	1b8fA	0.391	5.64	0.052	0.610	4.3.1.3	NA
3	0.060	2cvpA	0.379	6.07	0.049	0.614	5.3.1.9	NA
4	0.060	1po5A	0.335	6.43	0.065	0.592	1.14.14.1	NA
5	0.060	1yrlC	0.406	6.21	0.027	0.679	1.1.1.86	254

	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	0.01	1ea0A	0.407	6.12	0.089	0.682	0.75	F3S	complex1.pdb.gz	168,169,171,172,173,193,197
2	0.01	2z1qA	0.410	6.01	0.030	0.661	0.47	FAD	complex2.pdb.gz	150,153,156,163,165
3	0.01	1zrtC	0.409	5.07	0.073	0.603	0.47	HEM	complex3.pdb.gz	29,33,34,36,37,40,165,166,169,170,172,195,196,199
4	0.01	2qjkA	0.406	5.08	0.050	0.596	0.42	HEM	complex4.pdb.gz	170,173,176,177,189,192,195,231
5	0.01	2qeiA	0.414	5.84	0.083	0.664	0.49	CXX	complex5.pdb.gz	151,161,164,165,168,193
6	0.01	1siwA	0.354	6.39	0.070	0.628	0.52	SF4	complex6.pdb.gz	166,171,192,193,195
7	0.01	2qjkP	0.406	5.07	0.050	0.596	0.49	HEM	complex7.pdb.gz	33,34,37,38,168,172,173,175,176,192,193,196
8	0.01	2qeiA	0.414	5.84	0.083	0.664	0.41	ALA	complex8.pdb.gz	237,239,240,241,242
9	0.01	2qjkP	0.406	5.07	0.050	0.596	0.40	ANJ	complex9.pdb.gz	25,30,33,36,200,218,222
10	0.01	2z1qB	0.409	5.93	0.030	0.653	0.44	FAD	complex10.pdb.gz	238,255,258

	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.