D-I-TASSER P0DN87-D1

D-I-TASSER results for P0DN87-D1

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

Input Sequence in FASTA format

>P0DN87 (165 residues)
MEMFQGLLLLLLLSMGGTWASREMLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPT
MTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDC
GGPKDHPLTCDDPRFQASSSSKAPPPSLPSPSRLPGPSDTPILPQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MEMFQGLLLLLLLSMGGTWASREMLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCDDPRFQASSSSKAPPPSLPSPSRLPGPSDTPILPQ
Prediction	CCCHHHHHHHHHHHHHHHHHHCCCCCCCCSSSSSSSSSSSCCCCCSSSSSSSSSSSSCCSCCCCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCCSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCC
Confidence	942358999999999998752366767643466699986179996379996226335550575666778877776646784899999928988999972886211134158748988655676899987777777753346899888999444478777887899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MEMFQGLLLLLLLSMGGTWASREMLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCDDPRFQASSSSKAPPPSLPSPSRLPGPSDTPILPQ
Prediction	543331331332330110112344132203045122304367143333030330212023433324433454414102254132211405614442303020201330515414353230234636143034453545534542474343355226355444358
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCHHHHHHHHHHHHHHHHHHCCCCCCCCSSSSSSSSSSSCCCCCSSSSSSSSSSSSCCSCCCCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCCSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCC
MEMFQGLLLLLLLSMGGTWASREMLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCDDPRFQASSSSKAPPPSLPSPSRLPGPSDTPILPQ

5yfpB

0.05

0.04

1.95

0.83

DEthreader

TTSENPILRWMSIKMNG--NELEL-HM-----LQLFQKLKSTVEPTIQGGLSLLPIEIFSTLALNIT---I-CTLIINVGASKLIFYENQETVTEYGVQFETSQE--K--R-LLF-AYEK---------SVVSYP-SKQLLTGEIQQSMEAVLAILKNKD-----

1hcnB

0.98

0.65

18.34

3.82

SPARKS-K

---------------------KEPLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCD----------------------------------

1hcnB

1.00

0.58

16.29

0.79

MapAlign

-------------------------RPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCG--------------------------------------------

1hcnB

0.98

0.65

18.34

0.85

CEthreader

---------------------KEPLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCD----------------------------------

1hcnB

0.98

0.65

18.34

2.21

MUSTER

---------------------KEPLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCD----------------------------------

1fl7B

0.35

0.22

6.70

5.00

HHsearch

----------------------------CELTNITIAIEKEECRFCISINTAWCAGYCYTRDLVYKDPARPKIQKTCTFKELVYETVRVPGCAHHADSLYTYPVATQCHCGKCDSDSTDCTVRGLGPSYCSFGEM------------------------------

1hcnB

0.98

0.65

18.34

1.30

FFAS-3D

---------------------KEPLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCD----------------------------------

2k8pA

0.10

0.08

3.11

0.90

EigenThreader

FE-----------------TKDVSEYSCRELHFTRYVTD----GPCRSATELVCSGQCGPAIGRGKWWRPSGPDFRCIPDRYRAQRVQLLCPGGEAPRARKVRLVASCKCKRLTRFHNQSELKDFGTEAARPQKGRKPRPRARSAKANQAELENAY---------

1hcnB

0.99

0.65

18.33

2.81

CNFpred

----------------------EPLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCD----------------------------------

4bhwA3

0.11

0.08

3.08

0.83

DEthreader

---GCLKKSARTR-KEN-KFSAKRLPSRVHASDKTVEVKARFVDGAESFPYRTKAL-FAFEEIDG-----VDLCFFGMHV-EYGSDCP----------PPNQRVYI---LDSVHF-PDDYIFHC------IPLEWFKKMLDKAVVDYQADRLEGPANSLPPI---

(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	0.6205

(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	1hcnB	0.58	2.03	0.945	0.642	model1_1hcnB.pdb.gz
2	1fl7B	0.49	2.73	0.321	0.594	model1_1fl7B.pdb.gz
3	6p57A	0.47	2.74	0.563	0.570	model1_6p57A.pdb.gz
4	5bpuA	0.44	3.16	0.170	0.570	model1_5bpuA.pdb.gz
5	3nztA	0.43	5.55	0.071	0.794	model1_3nztA.pdb.gz
6	2x4mA	0.43	5.18	0.044	0.758	model1_2x4mA.pdb.gz
7	6k7gA	0.43	5.40	0.091	0.764	model1_6k7gA.pdb.gz
8	4nt5A	0.43	3.01	0.146	0.533	model1_4nt5A.pdb.gz
9	1z98A	0.42	5.02	0.037	0.733	model1_1z98A.pdb.gz
10	6hznA	0.42	4.97	0.058	0.709	model1_6hznA.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:0005102	1.00	receptor binding
GO:0005179	0.68	hormone 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:0065007	0.81	biological regulation
GO:0050789	0.75	regulation of biological process
GO:0050794	0.72	regulation of cellular process
GO:0044699	0.65	single-organism process
GO:0065008	0.63	regulation of biological quality
GO:0010817	0.61	regulation of hormone levels
GO:0019222	0.58	regulation of metabolic process
GO:0048518	0.56	positive regulation of biological process
GO:0060255	0.54	regulation of macromolecule metabolic process
GO:0009893	0.54	positive regulation of metabolic process
GO:0048522	0.53	positive regulation of cellular process
GO:0010604	0.53	positive regulation of macromolecule metabolic process
GO:0051239	0.51	regulation of multicellular organismal process
GO:0010468	0.51	regulation of gene expression
GO:0010628	0.50	positive regulation of gene expression
GO:0009987	0.50	cellular 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:0044421	0.89	extracellular region part
GO:0044464	0.81	cell part
GO:0044424	0.68	intracellular part
GO:0005576	0.52	extracellular region
GO:0005615	0.50	extracellular space

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	2ytzA	0.382	5.21	0.056	0.691	2.1.1.32	NA
2	0.060	1dpgA	0.377	5.33	0.033	0.691	1.1.1.49	NA
3	0.060	1k1dA	0.375	5.36	0.035	0.673	3.5.2.-	119
4	0.060	1ut9A	0.383	5.64	0.052	0.709	3.2.1.4	NA
5	0.060	3nztA	0.430	5.55	0.071	0.794	6.3.2.2	57

	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	0.02	2x1wD	0.405	2.74	0.184	0.485	0.35	UUU	complex1.pdb.gz	39,97,99
2	0.02	2x1wA	0.395	2.77	0.176	0.473	0.35	UUU	complex2.pdb.gz	89,92,93,94
3	0.01	1kb0A	0.397	5.35	0.043	0.703	0.13	HEC	complex3.pdb.gz	79,112,121,126
4	0.01	3rkoL	0.420	5.20	0.073	0.739	0.37	LFA	complex4.pdb.gz	40,41,42,94
5	0.01	2v5e0	0.365	3.49	0.129	0.485	0.25	III	complex5.pdb.gz	100,102,103,122,129
6	0.01	3u33B	0.380	5.88	0.079	0.758	0.21	FAD	complex6.pdb.gz	57,79,119,121,122
7	0.01	2vu9A	0.304	5.60	0.040	0.558	0.18	UUU	complex7.pdb.gz	39,43,44
8	0.01	1yiqA	0.409	5.13	0.069	0.727	0.12	PQQ	complex8.pdb.gz	20,34,55,56,57
9	0.01	3u33G	0.362	6.36	0.041	0.776	0.10	FAD	complex9.pdb.gz	6,38,40,98

	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.