D-I-TASSER P43354-D2

D-I-TASSER results for P43354-D2

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

Input Sequence in FASTA format

>P43354 (154 residues)
QMPLSGQQSSIKVEDIQMHNYQQHSHLPPQSEEMMPHSGSVYYKPSSPPTPTTPGFQVQH
SPMWDDPGSLHNFHQNYVATTHMIEQRKTPVSRLSLFSFKQSPPGTPVSSCQMRFDGPLH
VPMNPEPAGSHHVVDGQTFAVPNPIRKPASMGFP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| QMPLSGQQSSIKVEDIQMHNYQQHSHLPPQSEEMMPHSGSVYYKPSSPPTPTTPGFQVQHSPMWDDPGSLHNFHQNYVATTHMIEQRKTPVSRLSLFSFKQSPPGTPVSSCQMRFDGPLHVPMNPEPAGSHHVVDGQTFAVPNPIRKPASMGFP
Prediction	CCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9888888775011147667878998799987556888888765789999999999888889877788999998878668865545555678888877678899999988766245666567778887666677888876687776767666899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| QMPLSGQQSSIKVEDIQMHNYQQHSHLPPQSEEMMPHSGSVYYKPSSPPTPTTPGFQVQHSPMWDDPGSLHNFHQNYVATTHMIEQRKTPVSRLSLFSFKQSPPGTPVSSCQMRFDGPLHVPMNPEPAGSHHVVDGQTFAVPNPIRKPASMGFP
Prediction	8446637533031562433414344343434674445644222443427445446144664441554453243444143344225544643442421415434475435434133523442424454444544264432313343655452627
	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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
QMPLSGQQSSIKVEDIQMHNYQQHSHLPPQSEEMMPHSGSVYYKPSSPPTPTTPGFQVQHSPMWDDPGSLHNFHQNYVATTHMIEQRKTPVSRLSLFSFKQSPPGTPVSSCQMRFDGPLHVPMNPEPAGSHHVVDGQTFAVPNPIRKPASMGFP

6w54A

0.03

1.69

0.59

CEthreader

-LYSHLNGTNEEVLDRMKVAELCKGWSVYRDASEWANFKEMFTPDANIWTTWSGAQTIDSFIQISKDGKDKGAFIMHRECGTLVDLNPKTIGKMKTTITQRFEYEGVPFDIDCDNYFIFFCLKDSNGDWKARWYKVFYVKDKFVPVGVPTAENM

5z2cA1

0.01

1.27

0.60

EigenThreader

AVGPEDKTNLQQLLASLRASILARD------CAAAAAIVFLVDLLQVAKGLHKLQPATPIAPQVVIRQARISVGKLLKAEYILSSLISNNGATCIQIRGQILQKLGMWYEAAELIWASIVGYLALPQPDKKGLSTSLGILADIFVSM-------

1nwxD

0.10

3.59

0.53

FFAS-3D

QFGYSSVMAVPRIEKIVVNEGLGSSKEDSKAIDKAAKELALITLQKPIAKKSISNFKLRQG----MPVGIKVTLRGERMYVFLEKLINIGLPRIR--DFRGINPNAFDGRGNYNLGIKEQLIFPEITYDMVDKTRGMDITIVTTAKTDQSMGLP

7jjvA

0.07

0.06

2.39

1.22

SPARKS-K

------------------MQCDGLDGADGTSNGQAGASGLAGGPNCNGGKG-GKGAPGVGTAGGAGGVGGAGGTGNTNGGAGGSGGNSDVAAGGAGAAGGAAGGAGTGGTGGNGGAGKPGGAPGAGGAGTPAGSAGSPGQTTVL----------

4a01A

0.04

0.03

1.44

0.83

DEthreader

FLGALTAIFVSLLGGTSSGGM-AA-IAFRSAVMGFLL---------------------------------AANG-LLV-LYIAINFKYGDGLEITGLGSALGRGGGGDIGMDGSESSAALVSGLNHELTMLYPLVVALLFAI--FSMTPPGA--

3j2k7

0.04

2.05

0.82

MapAlign

-NVVFIGHVDAGKSTIGGQIMYLTGMVDKRTLEKYEREAKEKNRETWYLSWALDTNQEERDKGKTVEVGFNRSVDGPIRLPIVDKYKDMGTVVLGKPGYNAVLHIHTCIEEVEITALISLVDKKSGEKSQDQVCIARLRTAGTICLETFKDFPQ

2nbiA

0.14

4.68

0.85

MUSTER

DCDVLPTPQNINCPRCCATECRPDNPMFTPSPDGSPPICSPTMLPTNQPTPPEPSSAPSDCGEVIEECPLDTCFLPTSDPARPPDCTAVGRPDCDVLPFPNNLGCPACCPFECSPDNPMFTPSGSPPNCSPTMLPTPQPSTPTVITSPAPSSQP

2eq7C

0.26

0.03

1.00

0.48

HHsearch

EVQGTGLGGRILKEDVMRH---------------------------------------------------------------------------------------------------------------------------------------

7jmrA

0.04

2.02

0.57

CEthreader

HINGSAEELLDRLAVSELCKGWPVYRDASEWKNYRS-----LFTEDATVWTTWSGPRPVDEFITISKAGKEQGVFIHRECGTLVELSPQQAIGKKATITQRFSFPDAIEFDVDCDCRFIFFCEKDTASKAKYVKLFYEKDKVVSVDGHQAPKFT

4um2A1

0.06

0.05

2.27

0.57

EigenThreader

LLELLDEGSDFFDSLLQKLQVTYKFKKTVKYALISAQRCMICQGDIARYREQASDTANYGKARSWYLKAQHIAPKNGRPYNQLA---------LLAVYTR---------RKLDAVYYYMRSLAASNPILTAKESLMSLFEETKRKAEQMEK---

(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	0.5252

(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	6w2jA	0.47	5.23	0.033	0.844	model1_6w2jA.pdb.gz
2	5fguA1	0.45	4.66	0.056	0.740	model1_5fguA1.pdb.gz
3	3owvA	0.45	4.86	0.037	0.740	model1_3owvA.pdb.gz
4	4qgoA	0.45	4.92	0.015	0.753	model1_4qgoA.pdb.gz
5	2xgrA	0.43	4.54	0.039	0.682	model1_2xgrA.pdb.gz
6	3sybA	0.43	5.03	0.015	0.734	model1_3sybA.pdb.gz
7	6eusA	0.43	4.60	0.057	0.708	model1_6eusA.pdb.gz
8	2w78A	0.43	4.47	0.039	0.688	model1_2w78A.pdb.gz
9	2o4vA	0.43	5.07	0.035	0.779	model1_2o4vA.pdb.gz
10	1fi1A	0.42	4.46	0.071	0.669	model1_1fi1A.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:0003700	0.86	transcription factor activity, sequence-specific DNA binding
GO:0046983	0.85	protein dimerization activity
GO:0000981	0.85	RNA polymerase II transcription factor activity, sequence-specific DNA binding
GO:0001077	0.84	transcriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific binding
GO:0046982	0.78	protein heterodimerization activity
GO:0097159	0.62	organic cyclic compound binding
GO:1901363	0.61	heterocyclic compound binding
GO:0003676	0.59	nucleic acid binding
GO:0003677	0.58	DNA binding
GO:0004871	0.53	signal transducer 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:0030154	1.00	cell differentiation
GO:0071542	0.95	dopaminergic neuron differentiation
GO:0065007	0.78	biological regulation
GO:0050789	0.77	regulation of biological process
GO:0050794	0.75	regulation of cellular process
GO:0008152	0.75	metabolic process
GO:0071704	0.73	organic substance metabolic process
GO:0044237	0.72	cellular metabolic process
GO:0080090	0.70	regulation of primary metabolic process
GO:0048518	0.70	positive regulation of biological process
GO:0060255	0.69	regulation of macromolecule metabolic process
GO:0048522	0.69	positive regulation of cellular process
GO:0044238	0.69	primary metabolic process
GO:0031323	0.69	regulation of cellular metabolic process
GO:0031325	0.68	positive regulation of cellular metabolic process
GO:0010604	0.68	positive regulation of macromolecule metabolic process
GO:0006355	0.68	regulation of transcription, DNA-templated
GO:0050896	0.67	response to stimulus
GO:0045893	0.67	positive regulation of transcription, DNA-templated
GO:0043170	0.67	macromolecule metabolic process
GO:1901576	0.66	organic substance biosynthetic process
GO:1901360	0.66	organic cyclic compound metabolic process
GO:0045944	0.66	positive regulation of transcription from RNA polymerase II promoter
GO:0044260	0.66	cellular macromolecule metabolic process
GO:0010033	0.66	response to organic substance
GO:0009719	0.66	response to endogenous stimulus
GO:0006807	0.66	nitrogen compound metabolic process
GO:1901362	0.65	organic cyclic compound biosynthetic process
GO:0071376	0.65	cellular response to corticotropin-releasing hormone stimulus
GO:0045444	0.65	fat cell differentiation
GO:0044249	0.65	cellular biosynthetic process
GO:0016070	0.65	RNA metabolic process
GO:0009059	0.65	macromolecule biosynthetic process
GO:0034645	0.64	cellular macromolecule biosynthetic process
GO:0032774	0.64	RNA biosynthetic process
GO:0006351	0.63	transcription, DNA-templated
GO:0021953	0.59	central nervous system neuron differentiation
GO:0032502	0.57	developmental process
GO:0048856	0.55	anatomical structure development
GO:0044767	0.55	single-organism developmental 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:0044424	1.00	intracellular part
GO:0043229	0.72	intracellular organelle
GO:0043227	0.72	membrane-bounded organelle
GO:0043231	0.71	intracellular membrane-bounded organelle
GO:0044446	0.70	intracellular organelle part
GO:0005634	0.70	nucleus
GO:0044428	0.66	nuclear part
GO:0005654	0.64	nucleoplasm

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	1ndoA	0.389	5.57	0.076	0.740	1.14.12.12	NA
2	0.060	3hvlB	0.388	5.63	0.077	0.734	2.3.1.48	NA
3	0.060	2zjiA	0.373	5.42	0.040	0.688	3.4.23.46	NA
4	0.060	3ckeD	0.384	5.31	0.044	0.701	4.2.3.9	NA
5	0.060	1yxwA	0.390	5.03	0.014	0.688	3.4.24.68	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	0.01	2w6tB	0.385	5.29	0.040	0.662	0.11	III	complex1.pdb.gz	16,17,40,74
2	0.01	2grx0	0.417	4.72	0.039	0.688	0.17	III	complex2.pdb.gz	32,101,109,143
3	0.01	3ryiA	0.398	5.21	0.050	0.714	0.10	GTP	complex3.pdb.gz	17,18,54

	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.