D-I-TASSER P57737-D1

D-I-TASSER results for P57737-D1

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

Input Sequence in FASTA format

>P57737 (260 residues)
MNRFRVSKFRHTEARPPRRESWISDIRAGTAPSCRNHIKSSCSLIAFNSDRPGVLGIVPL
QGQGEDKRRVAHLGCHSDLVTDLDFSPFDDFLLATGSADRTVKLWRLPGPGQALPSAPGV
VLGPEDLPVEVLQFHPTSDGILVSAAGTTVKVWDAAKQQPLTELAAHGDLVQSAVWSRDG
ALVGTACKDKQLRIFDPRTKPRASQSTQAHENSRDSRLAWMGTWEHLVSTGFNQMREREV
KLWDTRFFSSALASLTLDTS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MNRFRVSKFRHTEARPPRRESWISDIRAGTAPSCRNHIKSSCSLIAFNSDRPGVLGIVPLQGQGEDKRRVAHLGCHSDLVTDLDFSPFDDFLLATGSADRTVKLWRLPGPGQALPSAPGVVLGPEDLPVEVLQFHPTSDGILVSAAGTTVKVWDAAKQQPLTELAAHGDLVQSAVWSRDGALVGTACKDKQLRIFDPRTKPRASQSTQAHENSRDSRLAWMGTWEHLVSTGFNQMREREVKLWDTRFFSSALASLTLDTS
Prediction	CCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCSSSCCCSCCCCCSSSSSCCCCCSSSSSSCCCCCCCCCSSSSSCCCCCCSSSSSSCCCCCCSSSSSSCCCSSSSSSCCCCCSSSSCCCCSSSCCCCCCSSSSSSCCCCCSSSSSSCCCSSSSSSCCCCCSSSSSCCCCCCSSSSSSCCCCCSSSSSCCCCSSSSSSCCCCCSSSSSSCCCCCCCSSSSSSCCCCCSSSSSSCCCCCCCSSSSSSCCCCCCCSSSSSCCCC
Confidence	98644443321114568852589710478612843025699529999179997899998144677884156533778987899976999988999608983999960899817502243440787993789998899997999828993999978999388998389997899998899998999808992999988899871443248899820799997999989998178779988999968889952687742289
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MNRFRVSKFRHTEARPPRRESWISDIRAGTAPSCRNHIKSSCSLIAFNSDRPGVLGIVPLQGQGEDKRRVAHLGCHSDLVTDLDFSPFDDFLLATGSADRTVKLWRLPGPGQALPSAPGVVLGPEDLPVEVLQFHPTSDGILVSAAGTTVKVWDAAKQQPLTELAAHGDLVQSAVWSRDGALVGTACKDKQLRIFDPRTKPRASQSTQAHENSRDSRLAWMGTWEHLVSTGFNQMREREVKLWDTRFFSSALASLTLDTS
Prediction	75433302121020312436120120433423230401224020000014341000003023316457314304015321100000044222000013331232040665343253344330410444230300014042000002031434240733412340611532020002034131000004431020202634530153050175232020030352310000013434131024131732530043154558
	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                 180                 200                 220                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCSSSCCCSCCCCCSSSSSCCCCCSSSSSSCCCCCCCCCSSSSSCCCCCCSSSSSSCCCCCCSSSSSSCCCSSSSSSCCCCCSSSSCCCCSSSCCCCCCSSSSSSCCCCCSSSSSSCCCSSSSSSCCCCCSSSSSCCCCCCSSSSSSCCCCCSSSSSCCCCSSSSSSCCCCCSSSSSSCCCCCCCSSSSSSCCCCCSSSSSSCCCCCCCSSSSSSCCCCCCCSSSSSCCCC
MNRFRVSKFRHTEARPPRRESWISDIRAGTAPSCRNHIKSSCSLIAFNSDRPGVLGIVPLQGQGEDKRRVAHLGCHSDLVTDLDFSPFDDFLLATGSADRTVKLWRLPGPGQALPSAPGVVLGPEDLPVEVLQFHPTSDGILVSAAGTTVKVWDAAKQQPLTELAAHGDLVQSAVWSRDGALVGTACKDKQLRIFDPRTKPRASQSTQAHENSRDSRLAWMGTWEHLVSTGFNQMREREVKLWDTRFFSSALASLTLDTS

5wjcA

0.21

0.19

6.10

1.33

DEthreader

-----------------DKKIQRISQKIPH-DGDVNRARYMPEIIATMGE-GGNAYIFDTTCHDALTLPQAVLKGHTAEGFGLCWNPNLPGNLATGAEDQVICLWDVQTQSFKVIS-PIAKYHRHTDIVNDVQFHPQHEALLASVSDCTLQIHDTRLPEAPKVIQAHSKAINAVAINPFDYLLATASADKTVALWDLRNPYQRLHTLEGHE-DEVYGLEWSPHDPILASSSTD----RRVCIWDLEKISELLFMHGGHTN

2aq5A

0.29

0.28

8.65

1.69

SPARKS-K

-----SSKFRHVFGQPAKADQCYEDVRVSQTTWDSGFCAVNPKFMALIEASGGAFLVLPLGKTGRVDKNVP-LVGHTAPVLDIAWPH-NDNVIASGSEDCTVMVWEIPDGLVLPLREPVITLEGHTKRVGIVAWHPTAQNVLLSAGDNVILVWDVGTGAAVLTLGVHPDTIYSVDWSRDGALICTSCRDKRVRVIEPRKGTVVAEKDRPHEGTRPVHAVFVSEGKILTTGFS-RMSERQVALWDTKHLEEPLSLQELDTS

4ozuA

0.31

0.27

8.01

0.39

MapAlign

------------------------------------GLAANTEYIAAPVGGGGVLGILRLADIGRNPA-VAKIKGHTASIQDTNFSPFYRDILATACEDTIVRIWQLPEEVTTELKEPIATLTGALKKVLSAEWNPAVSGILASGCFGTVAFWNVEKNENFASVK-FQESLLSAKWSWKGDLLACTTKDKALNIVDPRAAQ-VVGSVACHDGSKACKCTWIDGDGHVFTTGFGKMQEREMAIWDTRKFDKPVYHAEIDR-

4ozuA

0.29

0.28

8.56

0.28

CEthreader

-DAVDVPLIKNLYAEAWKQ--QYSDLRLSTKQTESCGLAANTEYIAAPWDVGGVLGILRLADIGR-NPAVAKIKGHTASIQDTNFSPFYRDILATACEDTIVRIWQLPEEVTGTTELPIATLTGALKKVLSAEWNPAVSGLASGCFDGTVAFWNVEKNENFASVK-FQESLLSAKWSWKGDLLACTTKDKALNIVDPRAA-QVVGSVACHDGSKACKCTWIDRDGHVFTTGFGKMQEREMAIWDTRKFDKPVYHAEIDRG

2aq5A

0.31

0.30

8.97

1.44

MUSTER

-----SSKFRHVFGQPAKADQCYEDVRVSQTTWDSGFCAVNPKFMALEASGGGAFLVLPLGKTGRVDKNV-PLVGHTAPVLDIAWPH-NDNVIASGSEDCTVMVWEIPDGGLVLPLRPVITLEGHTKRVGIVAWHPTAQNVLLSAGDNVILVWDVGTGAAVLTLDVHPDTIYSVDWSRDGALICTSCRDKRVRVIEPRKGTVVAEKDRPHEGTRPVHAVFVSEGKILTTGF-SRMSERQVALWDTKHLEEPLSLQELDTS

2aq5A

0.30

0.29

8.86

0.67

HHsearch

-----SSKFRHVFGQPAKADQCYEDVRVSQTTWDSGFCAVNPKFMALIEASGGAFLVLPLGKTGRVD-KNVPLVGHTAPVLDIAWPH-NDNVIASGSEDCTVMVWEIPDGGLVLPLEPVITLEGHTKRVGIVAWHPTAQNVLLSAGDNVILVWDVGTGAAVLTLDVHPDTIYSVDWSRDGALICTSCRDKRVRVIEPRKGTVVAEKDRPHEGTRPVHAVFVSEGKILTTGFS-RMSERQVALWDTKHLEEPLSLQELDTS

2aq5A

0.31

0.30

9.07

2.06

FFAS-3D

-----SSKFRHVFGQPAKADQCYEDVRVSQTTWDSGFCAVNPKFMALEASGGGAFLVLPLGKTGRVDKN-VPLVGHTAPVLDIAWPH-NDNVIASGSEDCTVMVWEIPDGGLVLPLEPVITLEGHTKRVGIVAWHPTAQNVLLSAGDNVILVWDVGTGAAVLTLGVHPDTIYSVDWSRDGALICTSCRDKRVRVIEPRKGTVVAEKDRPHEGTRPVHAVFVSEGKILTT-GFSRMSERQVALWDTKHLEEPLSLQELDTS

4ozuA

0.29

0.27

8.33

0.57

EigenThreader

VDVPLIKNLYAEAWKQQ-----YSDLRLSTKQTESCGLAANTEYIAAPWGGGGVLGILRLADI--GNPAVAKIKGHTASIQDTNFSPFYRDILATACEDTIVRIWQLPEEVTGTTEEPIATLTGALKKVLSAEWNPAVSGILASGCDGTVAFWNVEKNENFASVKFQ-ESLLSAKWSWKGDLLACTTKDKALNIVDP----RAAQSVACHDGSKACKCTWIDGLAHVFTTGFGKMQEREMAIWTRKFDKPVYHAEIDRGS

2aq5A

0.30

8.97

3.06

CNFpred

-----SSKFRHVFGQPAKADQCYEDVRVSQTTWDSGFCAVNPKFMALIMEAGGAFLVLPLGKTGRVDKNVPLVMGHTAPVLDIAWMPHNDNVIASGSEDCTVMVWEIPDGGLVLPLEPVITLEGHTKRVGIVAWHPTANVLLSAGMDNVILVWDVGTGAAVLTLGVHPDTIYSVDWSRDGALICTSCRDKRVRVIEPRKGTVVAEKDRPHEGTRPVHAVFVSE-GKILTTGFSRMSERQVALWDTKHLEEPLSLQELDTS

4xyhA

0.20

0.18

5.89

1.33

DEthreader

-----------------GSEIQKVVQKIHH-EGDVNKARFMPDIIATLGL-NGNGYIFDLNLYRQIVGHQACLRHHTSEGFGLGWNFIQEGTLATGTEDTSICVWDIKGKSLIDVA-PVSVYHRHTAVVNDLQFHLQHEALLTSVSDCTLQIHDTRLPSASQCVKAHEQPVNGVAFNPFDYLLATASADHTVALWDLRRLNQRLHTLEGHED-EVYNVQWSPHEPILVTSSTD----RRVCVWDLSKIAELMFMHGGHTN

(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	0.8252

(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	4ozuA	0.94	1.40	0.295	0.977	model1_4ozuA.pdb.gz
2	2aq5A	0.91	1.71	0.311	0.965	model1_2aq5A.pdb.gz
3	5wjcA	0.82	2.35	0.204	0.919	model1_5wjcA.pdb.gz
4	4xyhA	0.82	2.60	0.181	0.931	model1_4xyhA.pdb.gz
5	6f3tA	0.81	2.40	0.191	0.904	model1_6f3tA.pdb.gz
6	3cfvB	0.81	2.66	0.165	0.927	model1_3cfvB.pdb.gz
7	5nrlH	0.81	2.47	0.179	0.923	model1_5nrlH.pdb.gz
8	5ganH	0.81	2.50	0.188	0.919	model1_5ganH.pdb.gz
9	5wyjBC	0.81	2.56	0.178	0.904	model1_5wyjBC.pdb.gz
10	3iz6a	0.80	2.58	0.188	0.904	model1_3iz6a.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:0008092	0.49	cytoskeletal protein binding
GO:0003779	0.44	actin binding
GO:1901363	0.41	heterocyclic compound binding
GO:0097159	0.41	organic cyclic compound binding
GO:0044877	0.41	macromolecular complex binding
GO:0032403	0.40	protein complex binding
GO:0051015	0.39	actin filament binding
GO:0003676	0.31	nucleic acid 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:0009987	0.88	cellular process
GO:0044699	0.63	single-organism process
GO:0071840	0.56	cellular component organization or biogenesis
GO:0016043	0.53	cellular component organization
GO:0008152	0.53	metabolic process
GO:0051179	0.51	localization

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:0044446	0.78	intracellular organelle part
GO:0032991	0.69	macromolecular complex
GO:0044444	0.67	cytoplasmic part
GO:0043226	0.60	organelle
GO:0043234	0.58	protein complex
GO:0043229	0.58	intracellular 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	0.087	3dr2A	0.631	4.18	0.072	0.842	3.1.1.17	NA
2	0.068	2h47H	0.739	3.24	0.092	0.904	1.4.99.4	NA
3	0.067	1rwlA	0.610	3.96	0.072	0.800	2.7.11.1	NA
4	0.067	2f10A	0.665	4.24	0.091	0.919	3.2.1.18	130
5	0.067	1vcuB	0.663	4.34	0.094	0.923	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	0.08	1nexB	0.801	2.65	0.197	0.915	0.94	III	complex1.pdb.gz	80,98,130,147,172,188,216
2	0.05	2xl2B	0.770	2.61	0.199	0.873	1.04	III	complex2.pdb.gz	42,86,87,89,91,92,120,134,136,156
3	0.04	2xl2A	0.771	2.80	0.199	0.881	0.79	III	complex3.pdb.gz	88,136,138,140,141,161,176,198
4	0.04	1vyh4	0.788	2.46	0.152	0.881	0.82	III	complex4.pdb.gz	29,98,128,130,169,188,212

	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.