D-I-TASSER P33991-D2

D-I-TASSER results for P33991-D2

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

Input Sequence in FASTA format

>P33991 (116 residues)
KTKNMRNLNPEDIDQLITISGMVIRTSQQMIKLQESPEDMPAGQTPHTVILFAHNDLVDK
VQPGDRVNVTGIYRAVPIRVNPRVSNVKSVYKTHIDVIHYRKTDAKRLHGLDEEAE

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| KTKNMRNLNPEDIDQLITISGMVIRTSQQMIKLQESPEDMPAGQTPHTVILFAHNDLVDKVQPGDRVNVTGIYRAVPIRVNPRVSNVKSVYKTHIDVIHYRKTDAKRLHGLDEEAE
Prediction	CCCCCCCCCCCCCCCSSSSCCCSSSSSCSSSSSSSCCCCCCCCCCCCSSSSSSSCCCSCCCCCCCSSSSSSSSSSSCCCCCCCCCCCCCSSSSSSSSSSSSSCCCCCCCCCCCCCC
Confidence	99786699989999679956827998318999982887799999981899999164116568993999999999724667854336511156699999789925222456661139
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| KTKNMRNLNPEDIDQLITISGMVIRTSQQMIKLQESPEDMPAGQTPHTVILFAHNDLVDKVQPGDRVNVTGIYRAVPIRVNPRVSNVKSVYKTHIDVIHYRKTDAKRLHGLDEEAE
Prediction	84664444547753303123530413430403011337626646412201010343004304142301020122133354445464341223110202304446664457455668
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCSSSSCCCSSSSSCSSSSSSSCCCCCCCCCCCCSSSSSSSCCCSCCCCCCCSSSSSSSSSSSCCCCCCCCCCCCCSSSSSSSSSSSSSCCCCCCCCCCCCCC
KTKNMRNLNPEDIDQLITISGMVIRTSQQMIKLQESPEDMPAGQTPHTVILFAHNDLVDKVQPGDRVNVTGIYRAVPIRVNPRVSNVKSVYKTHIDVIHYRKTDAKRLHGLDEEAE

3ja85

0.26

0.25

7.72

1.33

DEthreader

NQIPLRDLDSEHVSKIVRLSGIIISTSLQFLKLQEIPELVPVGEMPRNLTMTCDRYLTNKVIPGTRVTIVGIYSIYNSKN---G-SGVAIRTPYIKILGIQSDVETSIWEPIAGVS

4me3A3

0.29

0.23

7.08

1.85

SPARKS-K

-AYRIRDIRSANIGTLISVSGIVRKNTEQKVEIQEDP--------PQRITIITEDDLAGLLYPGNRVIVDGILRTEQRRQG---NIPLTEFFTYLYAINVRKDV------------

6xtx3

0.33

0.28

8.55

0.66

MapAlign

KHVSPRTLTSCFLSCVVCVEGIVTKCDHQTITIQEMPEKAPAGQLPRSVDVILDDDLVDKAKPGDRVQVVGTYRCLPG---KKGGYTSGTFRTVLIACNVKQMS------------

6xtx3

0.31

0.30

9.12

0.54

CEthreader

KHVSPRTLTSCFLSCVVCVEGIVTKCSLQTITIQEMPEKAPAGQLPRSVDVILDDDLVDKAKPGDRVQVVGTYRCLPGKKGGY---TSGTFRTVLIACNVKQMSKDAQPSFSAEDI

3ja841

0.34

10.08

1.67

MUSTER

EPARCERIDCNEPNSMSLIHNRCSFADKQVIKLQETPDFVPDGQTPHSISLCVYDELVDSCRAGDRIEVTGTFRSIPIRANSRQRVLKSLYKTYVDVVHVKVSDKRLDVDTSTIEQ

3ja871

0.28

0.25

7.63

2.24

HHsearch

KPLSVRQIKGDFLGQLITVRGIITRVSDQECKIQELSQQVPVGHIPRSLNIHVNGTLVRSLSPGDIVDVTGIFLPAPYTG-FKALKAGLLTETYLEAQFVRQH-------------

4pofA2

0.22

0.19

5.97

1.47

FFAS-3D

--EKVKKCEQCGSKNIELDVNKSSFVNFQSFRIQDRPETLKGGEMPRFIDGILLDDIVDVALPGDRVIVTGILRVVL-----EKREKTPIFRKILEVNHIEPVSK-----------

3ja861

0.27

0.24

7.41

0.88

EigenThreader

TVHRIRDIRSEKIGSLLSISGTVTRTSEVKVRIQENANEIPTGSMPRTLDVILRGDSVERAKPGDRCKFTGVEIPDVTQLGLPGVKPDLTYKISFLACHVISIG------------

4ywmA

0.26

0.19

5.84

1.58

CNFpred

---------------IELDVNKSSFVNFQSFRIQDRPETLKGGEMPRFIDGILLDDIVDVALPGDRVIVTGILRVVLEAAEA-----TPIFRKILEVNHIEPVS------------

6raw22

0.29

0.28

8.65

1.33

DEthreader

LIEELRTFRKLHLNQLVRTLGVVTATGVQKITLQESPGRIPAGRIPRSKDVILLADLCDQCKPGDELEVTGIYTNNDGSL----NTDQPVFATVIIANHVVVKDKRAAGVRCTVRF

(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	0.8186

(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	3ja87	0.82	2.26	0.252	0.948	model1_3ja87.pdb.gz
2	6xtx2	0.82	2.20	0.304	0.922	model1_6xtx2.pdb.gz
3	6xtx3	0.82	2.06	0.301	0.922	model1_6xtx3.pdb.gz
4	3ja85	0.81	2.05	0.259	0.931	model1_3ja85.pdb.gz
5	4pofA2	0.80	1.28	0.310	0.862	model1_4pofA2.pdb.gz
6	3ja82	0.80	2.26	0.259	0.914	model1_3ja82.pdb.gz
7	3f9vA	0.79	2.39	0.310	0.922	model1_3f9vA.pdb.gz
8	1ltlE2	0.76	1.31	0.313	0.828	model1_1ltlE2.pdb.gz
9	4me3A	0.75	1.16	0.301	0.802	model1_4me3A.pdb.gz
10	2cczA	0.59	2.84	0.133	0.750	model1_2cczA.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:1901363	0.73	heterocyclic compound binding
GO:0097159	0.73	organic cyclic compound binding
GO:0003824	0.72	catalytic activity
GO:0016787	0.71	hydrolase activity
GO:0017111	0.70	nucleoside-triphosphatase activity
GO:0003676	0.66	nucleic acid binding
GO:0016887	0.65	ATPase activity
GO:0044877	0.64	macromolecular complex binding
GO:0003682	0.63	chromatin binding
GO:0003677	0.63	DNA binding
GO:0003678	0.56	DNA helicase activity
GO:0008094	0.52	DNA-dependent ATPase activity
GO:0004003	0.51	ATP-dependent DNA helicase 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:0009987	0.95	cellular process
GO:0008152	0.81	metabolic process
GO:0044260	0.80	cellular macromolecule metabolic process
GO:0044238	0.80	primary metabolic process
GO:0006139	0.79	nucleobase-containing compound metabolic process
GO:0090304	0.78	nucleic acid metabolic process
GO:0006259	0.67	DNA metabolic process
GO:0016043	0.66	cellular component organization
GO:0006996	0.61	organelle organization
GO:0051276	0.59	chromosome organization
GO:0071103	0.58	DNA conformation change
GO:0065007	0.57	biological regulation
GO:0022402	0.57	cell cycle process
GO:0050896	0.56	response to stimulus
GO:0006268	0.56	DNA unwinding involved in DNA replication
GO:0050794	0.53	regulation of cellular process
GO:0051716	0.52	cellular response to stimulus
GO:0044249	0.52	cellular biosynthetic process
GO:0009059	0.52	macromolecule biosynthetic process
GO:0034645	0.51	cellular macromolecule biosynthetic process
GO:0006974	0.51	cellular response to DNA damage stimulus

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	0.98	intracellular part
GO:0032991	0.94	macromolecular complex
GO:0043234	0.93	protein complex
GO:0042555	0.87	MCM complex
GO:0043229	0.83	intracellular organelle
GO:0043231	0.81	intracellular membrane-bounded organelle
GO:0044446	0.80	intracellular organelle part
GO:0005634	0.78	nucleus
GO:0044427	0.68	chromosomal part
GO:0044428	0.63	nuclear part
GO:0044454	0.51	nuclear chromosome part

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	2prdA	0.442	3.40	0.067	0.629	3.6.1.1	NA
2	0.060	3e9hA	0.603	2.59	0.146	0.767	6.1.1.6	NA
3	0.060	3e0jA	0.584	2.57	0.172	0.733	2.7.7.7	NA
4	0.060	3e9iA	0.614	2.47	0.128	0.750	6.1.1.6	35
5	0.060	3hkzQ	0.482	2.97	0.169	0.655	2.7.7.6	51,72

	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	0.08	1eygB	0.609	2.05	0.138	0.716	0.83	QNA	complex1.pdb.gz	22,23,24,25,32,34,36,43,48,49,50,54,63,64,72,74,76,93,94,96
2	0.03	1quq2	0.617	2.45	0.137	0.724	0.64	III	complex2.pdb.gz	4,6,7,22,24,47,66
3	0.03	1quq0	0.609	2.45	0.129	0.716	0.67	III	complex3.pdb.gz	4,6,7,22,23,46,66,102

	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.