D-I-TASSER P53708-D1

D-I-TASSER results for P53708-D1

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

Input Sequence in FASTA format

>P53708 (197 residues)
MSPGASRGPRGSQAPLIAPLCCAAAALGMLLWSPACQTVDAQLLLHPMIINLENKTCQVP
DSMTSAACFSLRVCASVTGQSIANTIVLMAEVQLDSLKQKGAIKRTLFLDNHQAHRVFPL
VIKRQKSHQCQDFIVYLRDETEFRDKLSPINISLNYSLDESTFKEGLEVKPILNYYRENI
VSEQAHILVDCGEDNLC

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MSPGASRGPRGSQAPLIAPLCCAAAALGMLLWSPACQTVDAQLLLHPMIINLENKTCQVPDSMTSAACFSLRVCASVTGQSIANTIVLMAEVQLDSLKQKGAIKRTLFLDNHQAHRVFPLVIKRQKSHQCQDFIVYLRDETEFRDKLSPINISLNYSLDESTFKEGLEVKPILNYYRENIVSEQAHILVDCGEDNLC
Prediction	CCCCCCCCCCCCCCCCSSSSSSCCCCSSSSSSCCCSSSSSSSSSSCCCSCCCCCCCCCCCCCCCSSSSSSSSSSSSSCCCCCCCSSSSSSSSSSSCCCCCCCCCCSSSSCCCCCSSSSSSSSSCCCCCSSSSSSSSSSCCCCCCCSCCCSSSSSSSSSCCCCCCCCCCCCCSSCCCCCCSSSSSSSSSSCCCCCCCC
Confidence	99754669998999867799714788699997770699999999825514863355434678844789999999999044678638899999997367678976489918998449999999369951799999999336664311154699999983788766678976545799985799998876288888969
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MSPGASRGPRGSQAPLIAPLCCAAAALGMLLWSPACQTVDAQLLLHPMIINLENKTCQVPDSMTSAACFSLRVCASVTGQSIANTIVLMAEVQLDSLKQKGAIKRTLFLDNHQAHRVFPLVIKRQKSHQCQDFIVYLRDETEFRDKLSPINISLNYSLDESTFKEGLEVKPILNYYRENIVSEQAHILVDCGEDNLC
Prediction	74444644462240100000013342200001021104041304041751427445043666443211030301030455534541303020301243576423101024574453333131445644304503020344462422044030203144566645754502000347464333440302351365758
	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 DeepPotential. 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

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCSSSSSSCCCCSSSSSSCCCSSSSSSSSSSCCCSCCCCCCCCCCCCCCCSSSSSSSSSSSSSCCCCCCCSSSSSSSSSSSCCCCCCCCCCSSSSCCCCCSSSSSSSSSCCCCCSSSSSSSSSSCCCCCCCSCCCSSSSSSSSSCCCCCCCCCCCCCSSCCCCCCSSSSSSSSSSCCCCCCCC
MSPGASRGPRGSQAPLIAPLCCAAAALGMLLWSPACQTVDAQLLLHPMIINLENKTCQVPDSMTSAACFSLRVCASVTGQSIANTIVLMAEVQLDSLKQKGAIKRTLFLDNHQAHRVFPLVIKRQKSHQCQDFIVYLRDETEFRDKLSPINISLNYSLDESTFKEGLEVKPILNYYRENIVSEQAHILVDCGEDNLC

1l5gA

0.37

11.00

1.33

DEthreader

VPAMKGTDIDKNGYPDLIVGAFGV-DRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

4g1eA

0.38

11.14

2.45

SPARKS-K

YSMKGATDIDKNGYPDLIVGAFG-VDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

3fcsA

0.33

0.31

9.46

1.34

MapAlign

--LDFHKDSHGRVAIVVGALGPSQEETGGVFLCQPVVKASVQLLV-QDSLNPAVKSCVLPQTKTPVSCFNIQMCVGATGHNIPQKLSLNAELQLDRQKPRQG-RRVLLLGSQQAGTTLNLDLGGKHSPICHTTMAFLRDEADFRDKLSPIVLSLNVSLP--PTEAGMAPAVVLH--GDTHVQEQTRIVLDCGEDDVC

1l5gA

0.38

11.14

1.16

CEthreader

YSMKGATDIDKNGYPDLIVGAF-GVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

4g1eA

0.38

11.14

2.04

MUSTER

YSMKGATDIDKNGYPDLIVGAFG-VDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

4g1eA

0.38

11.14

4.30

HHsearch

YSMKGATDIDKNGYPDLIVGAF-GVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

4g1eA3

0.41

0.32

9.41

1.99

FFAS-3D

----------------------------------PVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHI----------

3fcsA

0.30

0.29

8.78

1.32

EigenThreader

PTGSAFGFSIDDNGYPDLIVGAYGANQVAVYRAPVVKASVQLLVQDSL--NPAVKSCVLPQTKTPVSCFNIQMCVGATGHNIPQKLSLNAELQLDRQKPRQGRRVLLLG-SQQAGTTLNLDLGGKHSPICHTTMAFLRDEADFRDKLSPIVLSLNVSLPPT--EAGMAPAVVLHGD--THVQEQTRIVLDCGEDDVC

4g1eA

0.38

11.14

3.44

CNFpred

YSMKGATDIDKNGYPDLIVGAFG-VDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

4g1eA

0.37

11.00

1.33

DEthreader

SPAEMGATDIKNGYPDLIVGAFG-VDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVC

(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	0.8747

(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 DeepPotential, 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	1l5gA	0.96	1.11	0.378	0.995	model1_1l5gA.pdb.gz
2	3fcsA	0.88	1.91	0.316	0.954	model1_3fcsA.pdb.gz
3	3vi3A	0.86	1.72	0.314	0.939	model1_3vi3A.pdb.gz
4	3v4pA	0.81	2.25	0.210	0.914	model1_3v4pA.pdb.gz
5	3k71G	0.79	2.44	0.134	0.914	model1_3k71G.pdb.gz
6	1zlgA2	0.39	4.40	0.032	0.558	model1_1zlgA2.pdb.gz
7	1vcaA1	0.35	3.25	0.046	0.442	model1_1vcaA1.pdb.gz
8	1khxA	0.35	4.08	0.027	0.492	model1_1khxA.pdb.gz
9	2q7zA	0.33	4.56	0.046	0.492	model1_2q7zA.pdb.gz
10	2i6qA1	0.32	5.32	0.041	0.553	model1_2i6qA1.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:0046872	0.47	metal ion binding
GO:0032403	0.47	protein complex binding
GO:0019955	0.43	cytokine binding
GO:0019838	0.43	growth factor binding
GO:0004872	0.43	receptor activity
GO:0019956	0.41	chemokine binding
GO:0038023	0.39	signaling receptor activity
GO:0019899	0.39	enzyme binding
GO:0005520	0.38	insulin-like growth factor binding
GO:0005102	0.38	receptor binding
GO:0050840	0.37	extracellular matrix binding
GO:0050839	0.37	cell adhesion molecule binding
GO:0022843	0.36	voltage-gated cation channel activity
GO:0019901	0.36	protein kinase binding
GO:0005262	0.36	calcium channel activity
GO:0070851	0.30	growth factor receptor binding

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:0044699	0.91	single-organism process
GO:0032502	0.78	developmental process
GO:0044767	0.75	single-organism developmental process
GO:0044763	0.68	single-organism cellular process
GO:0065007	0.63	biological regulation
GO:0007155	0.59	cell adhesion
GO:0050789	0.57	regulation of biological process
GO:0050794	0.55	regulation of cellular process
GO:0040011	0.51	locomotion
GO:0016043	0.51	cellular component organization
GO:0016477	0.50	cell migration

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	0.92	cell part
GO:0044425	0.85	membrane part
GO:0044459	0.76	plasma membrane part
GO:0016020	0.64	membrane
GO:0043234	0.62	protein complex
GO:0098796	0.61	membrane protein complex
GO:0008305	0.60	integrin complex
GO:0005886	0.55	plasma membrane
GO:0009986	0.53	cell surface

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	1eusA	0.301	5.40	0.031	0.513	3.2.1.18	NA
2	0.060	2biiA	0.432	4.41	0.052	0.614	1.7.1.3	NA
3	0.060	2x42A	0.433	4.57	0.053	0.614	3.2.1.21	NA
4	0.060	1euuA	0.445	4.33	0.028	0.640	3.2.1.18	NA
5	0.060	1eutA	0.446	4.00	0.007	0.604	3.2.1.18	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	0.16	3ijeA	0.958	1.10	0.378	0.995	0.35	UUU	complex1.pdb.gz	17,28,29,31
2	0.07	3ijeA	0.958	1.10	0.378	0.995	0.33	UUU	complex2.pdb.gz	8,11,13
3	0.02	1xezA	0.563	4.10	0.087	0.782	0.29	BOG	complex3.pdb.gz	8,9,10,12
4	0.01	1ci3M	0.516	3.48	0.105	0.650	0.15	HEM	complex4.pdb.gz	8,16,17,18,19
5	0.01	2qkiD	0.478	4.70	0.049	0.670	0.10	III	complex5.pdb.gz	16,17,19
6	0.01	2vc2A	0.309	5.38	0.058	0.538	0.21	180	complex6.pdb.gz	16,29,31
7	0.01	2e76C	0.522	3.75	0.087	0.675	0.13	HEM	complex7.pdb.gz	8,27,28,29,30,31,32

	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, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.