D-I-TASSER P50995-D2

D-I-TASSER results for P50995-D2

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

Input Sequence in FASTA format

>P50995 (167 residues)
TVTPAVPPTQFGSRGTITDAPGFDPLRDAEVLRKAMKGFGTDEQAIIDCLGSRSNKQRQQ
ILLSFKTAYGKDLIKDLKSELSGNFEKTILALMTPAFFAERLNKAMRGAGTKDRTLIRIM
VSRSETDLLDIRSEYKRMYGKSLYHDISGDTSGDYRKILLKICGGND

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| TVTPAVPPTQFGSRGTITDAPGFDPLRDAEVLRKAMKGFGTDEQAIIDCLGSRSNKQRQQILLSFKTAYGKDLIKDLKSELSGNFEKTILALMTPAFFAERLNKAMRGAGTKDRTLIRIMVSRSETDLLDIRSEYKRMYGKSLYHDISGDTSGDYRKILLKICGGND
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHCCCHHHHHHHCCCCCHHHHHHHHCCCHHHHHHHHHHHCCCCCCHHHHHHHHHHCCHHHHHHHHHHHHHHHCCCHHHHHHHHCCHHHHHHHHHHHCCCC
Confidence	99999997777888754479999999999999999963799899999999629999999999999999599899999854566199999998186899999999912789978889888982999999999999999989899999987278289999999953789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| TVTPAVPPTQFGSRGTITDAPGFDPLRDAEVLRKAMKGFGTDEQAIIDCLGSRSNKQRQQILLSFKTAYGKDLIKDLKSELSGNFEKTILALMTPAFFAERLNKAMRGAGTKDRTLIRIMVSRSETDLLDIRSEYKRMYGKSLYHDISGDTSGDYRKILLKICGGND
Prediction	84634444464444220443771415500530260056442534100200042336104301520473254402510464444302300200130320031024115434243300000000114610540251047417440151047414340340003005478
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHCCCHHHHHHHCCCCCHHHHHHHHCCCHHHHHHHHHHHCCCCCCHHHHHHHHHHCCHHHHHHHHHHHHHHHCCCHHHHHHHHCCHHHHHHHHHHHCCCC
TVTPAVPPTQFGSRGTITDAPGFDPLRDAEVLRKAMKGFGTDEQAIIDCLGSRSNKQRQQILLSFKTAYGKDLIKDLKSELSGNFEKTILALMTPAFFAERLNKAMRGAGTKDRTLIRIMVSRSETDLLDIRSEYKRMYGKSLYHDISGDTSGDYRKILLKICGGND

4mduA

0.37

0.35

10.49

1.17

DEthreader

--PHGKH--YRP---T-IKPTTFSASADAERLHRSMKGPGTNELAIINILARRTNYERQEICQSYKSLYKQDLKDDLKSDTSGDFRKVLCQLIVPYMLAKSLYYAMKGLGTNDRVLIEIFTTLWNDEMKAVADAYKQLSERSLVTDMKKETCGDYEYALLSLVQAER

1axnA2

0.57

0.55

15.84

2.54

SPARKS-K

-----SASIWVGHRGTVRDYPDFSPSVDAEAIQKAIRGIGTDEKMLISILTERSNAQRQLIVKEYQAAYGKELKDDLKGDLSGHFEHLMVALVTPAFLAERLHRALKGIGTDEFTLNRIMVSRSEIDLLDIRTEFKKHYGYSLYSAIKSDTSGDYEITLLKICGGDD

1xjlA

0.51

0.47

13.69

0.95

MapAlign

-------------YGSVKAYTNFDAERDALNIETAIKTKGVDEVTIVNILTNRSNEQRQDIAFAYQRRTKKELASALKSALSGHLETVILGLLKPLYFADRLYDSMKGKGTRDKVLIRIMVSRSEVDMLKIRSEFKRKYGKSLYYYIQQDTKGDYQKALLYLCGGDD

1m9iA

0.44

12.80

0.67

CEthreader

QMWELSAVARVELKGDVRPANDFNPDADAKALRKAMKGLGTDEDTIIDIITHRSNVQRQQIRQTFKSHFGRDLMTDLKSEISGDLARLILGLMPAHYDAKQLKKAMEGAGTDEKALIEILATRTNAEIRAINEAYKEDYHKSLEDALSSDTSGHFRRILISLATGHR

1axnA2

0.57

0.55

15.84

2.21

MUSTER

-----SASIWVGHRGTVRDYPDFSPSVDAEAIQKAIRGIGTDEKMLISILTERSNAQRQLIVKEYQAAYGKELKDDLKGDLSGHFEHLMVALVTPAFLAERLHRALKGIGTDEFTLNRIMVSRSEIDLLDIRTEFKKHYGYSLYSAIKSDTSGDYEITLLKICGGDD

1m9iA

0.47

0.44

12.73

1.64

HHsearch

------------YRGSIHDFPGFDPNQDAEALYTAMKGFGSDKEAILDIITSRSNRQRQEVCQSYKSLYGKDLIADLKYELTGKFERLIVGLMPAYCDAKEIKDAISGIGTDEKCLIEILASRTNEQMHQLVAAYKDAYERDLEADIIGDTSGHFQKMLVVLLQGTR

1axnA2

0.57

0.55

15.83

2.37

FFAS-3D

-------SIWVGHRGTVRDYPDFSPSVDAEAIQKAIRGIGTDEKMLISILTERSNAQRQLIVKEYQAAYGKELKDDLKGDLSGHFEHLMVALVTPAFLAERLHRALKGIGTDEFTLNRIMVSRSEIDLLDIRTEFKKHYGYSLYSAIKSDTSGDYEITLLKICGGDD

1m9iA

0.45

13.13

1.23

EigenThreader

DDDAAGQFFRVELKGDVRPANDFNPDADAKALRKAMKGLGTDEDTIIDIITHRSNVQRQQIRQTFKSHFGRDLMTDLKSEISGDLARLILGLMMPHYDAKQLKKAMEGAGTDEKALIEILATRTNAEIRAINEAYKEDYHKSLEDALSSDTSGHFRRILISLATGHR

1hvfA

0.51

0.48

13.87

1.40

CNFpred

-----------VLRGTVTDFPGFDGRADAETLRKAMKGLGTDEESILTLLTSRSNAQRQEISAAFKTLFGRDLLDDLKSELTGKFQKLIVALMKPLYDAYELKHALKGAGTNEKVLTEIIASRTPEELRAIKQVYEEEYGSSLEDDVVGDTSGYYQRMLVVLLQANR

4evfA

0.22

0.19

5.86

1.17

DEthreader

----------------------PKVTDIANELKQAID--AKDEVQIAFIASEYSAESREKIAKAYVASYGKELPDDIKKALKGGEESLLMDLSDHEVRAQHIRDALSGR-NDHMAFFDTVILCTPEDWHETVAAYTRMFKKPLVEDFMKVGREDWCLLMEKWMAHER

(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	0.8062

(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	1axnA	0.89	1.60	0.457	0.958	model1_1axnA.pdb.gz
2	1m9iA	0.88	1.43	0.471	0.928	model1_1m9iA.pdb.gz
3	4mduA	0.88	2.18	0.374	0.976	model1_4mduA.pdb.gz
4	6tu2A	0.87	1.29	0.669	0.922	model1_6tu2A.pdb.gz
5	1hm6A	0.87	1.33	0.365	0.922	model1_1hm6A.pdb.gz
6	1xjlA	0.87	1.71	0.382	0.940	model1_1xjlA.pdb.gz
7	2zhjA	0.85	1.55	0.452	0.922	model1_2zhjA.pdb.gz
8	1dm5A	0.84	1.79	0.423	0.928	model1_1dm5A.pdb.gz
9	1bc0A	0.84	1.94	0.500	0.934	model1_1bc0A.pdb.gz
10	6t58A	0.84	2.08	0.364	0.916	model1_6t58A.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:0005543	0.93	phospholipid binding
GO:0005544	0.90	calcium-dependent phospholipid binding
GO:0005509	0.87	calcium ion binding
GO:0048306	0.59	calcium-dependent protein binding
GO:0015075	0.54	ion transmembrane transporter activity
GO:0015085	0.53	calcium ion transmembrane transporter activity
GO:0019899	0.51	enzyme binding
GO:0005102	0.51	receptor binding
GO:0003824	0.51	catalytic 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:0044699	0.86	single-organism process
GO:0009987	0.81	cellular process
GO:0065007	0.80	biological regulation
GO:0044763	0.76	single-organism cellular process
GO:0050794	0.72	regulation of cellular process
GO:0016043	0.72	cellular component organization
GO:0006810	0.68	transport
GO:0050896	0.67	response to stimulus
GO:0032879	0.65	regulation of localization
GO:0042221	0.64	response to chemical
GO:0065009	0.63	regulation of molecular function
GO:0065008	0.63	regulation of biological quality
GO:0048519	0.63	negative regulation of biological process
GO:0044765	0.63	single-organism transport
GO:0048523	0.62	negative regulation of cellular process
GO:0044092	0.62	negative regulation of molecular function
GO:0051239	0.61	regulation of multicellular organismal process
GO:0048522	0.61	positive regulation of cellular process
GO:0043086	0.60	negative regulation of catalytic activity
GO:2000145	0.59	regulation of cell motility
GO:0051049	0.59	regulation of transport
GO:0010033	0.59	response to organic substance
GO:0051051	0.58	negative regulation of transport
GO:0048583	0.58	regulation of response to stimulus
GO:0080134	0.57	regulation of response to stress
GO:0051241	0.57	negative regulation of multicellular organismal process
GO:0032101	0.57	regulation of response to external stimulus
GO:0009725	0.57	response to hormone
GO:1903531	0.56	negative regulation of secretion by cell
GO:0061041	0.56	regulation of wound healing
GO:0023051	0.56	regulation of signaling
GO:0010646	0.56	regulation of cell communication
GO:0010035	0.56	response to inorganic substance
GO:0048585	0.55	negative regulation of response to stimulus
GO:0046883	0.55	regulation of hormone secretion
GO:0032870	0.55	cellular response to hormone stimulus
GO:0051224	0.53	negative regulation of protein transport
GO:1901700	0.52	response to oxygen-containing compound
GO:0051592	0.52	response to calcium ion
GO:0006811	0.52	ion transport
GO:0051259	0.51	protein oligomerization
GO:0050709	0.51	negative regulation of protein secretion
GO:0042981	0.51	regulation of apoptotic process
GO:0034220	0.51	ion transmembrane transport
GO:0006816	0.51	calcium ion transport
GO:0070588	0.50	calcium ion transmembrane transport
GO:0050878	0.50	regulation of body fluid levels

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	0.95	cell part
GO:0044424	0.91	intracellular part
GO:0043226	0.89	organelle
GO:0043227	0.80	membrane-bounded organelle
GO:0016020	0.79	membrane
GO:0044422	0.78	organelle part
GO:0044444	0.75	cytoplasmic part
GO:0031982	0.73	vesicle
GO:0044446	0.70	intracellular organelle part
GO:0005737	0.70	cytoplasm
GO:0031988	0.67	membrane-bounded vesicle
GO:0044421	0.66	extracellular region part
GO:0043229	0.66	intracellular organelle
GO:0005886	0.62	plasma membrane
GO:0070062	0.61	extracellular exosome
GO:0043231	0.59	intracellular membrane-bounded organelle
GO:0031090	0.56	organelle membrane
GO:0098805	0.51	whole membrane
GO:0098588	0.51	bounding membrane of organelle

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	2hxgA	0.460	5.19	0.051	0.808	5.3.1.4	NA
2	0.060	1zcjA	0.381	5.61	0.033	0.701	1.1.1.35	NA
3	0.060	1mioA	0.466	5.34	0.047	0.808	1.18.6.1	NA
4	0.060	1dceA	0.449	5.11	0.054	0.784	2.5.1.60	NA
5	0.060	1o0sA	0.488	4.31	0.051	0.760	1.1.1.38	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	0.61	1anwA	0.816	1.99	0.506	0.928	1.77	CA	complex1.pdb.gz	106,108,109,110,150
2	0.60	2h0lA	0.830	1.86	0.487	0.928	1.93	CA	complex2.pdb.gz	36,38,39,40,41,80
3	0.30	1g5nA	0.840	1.76	0.500	0.928	1.71	UUU	complex3.pdb.gz	33,37,38,39,71,78,79
4	0.24	2hyuA	0.826	2.63	0.402	0.958	1.32	UUU	complex4.pdb.gz	109,110,150,151,152,153,154,155

	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.