D-I-TASSER Q9BQG0-D1

D-I-TASSER results for Q9BQG0-D1

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

Input Sequence in FASTA format

>Q9BQG0 (188 residues)
MESRDPAQPMSPGEATQSGARPADRYGLLKHSREFLDFFWDIAKPEQETRLAATEKLLEY
LRGRPKGSEMKYALKRLITGLGVGRETARPCYSLALAQLLQSFEDLPLCSILQQIQEKYD
LHQVKKAMLRPALFANLFGVLALFQSGRLVKDQEALMKSVKLLQALAQYQNHLQEQPRKA
LVDILSEV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MESRDPAQPMSPGEATQSGARPADRYGLLKHSREFLDFFWDIAKPEQETRLAATEKLLEYLRGRPKGSEMKYALKRLITGLGVGRETARPCYSLALAQLLQSFEDLPLCSILQQIQEKYDLHQVKKAMLRPALFANLFGVLALFQSGRLVKDQEALMKSVKLLQALAQYQNHLQEQPRKALVDILSEV
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHC
Confidence	99888888888886534566753223455433379999998637998999999999999999578808999999999851356841357899999999999667999999999999974566776146788999999999999984544366289999999999999505566789999999999839
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MESRDPAQPMSPGEATQSGARPADRYGLLKHSREFLDFFWDIAKPEQETRLAATEKLLEYLRGRPKGSEMKYALKRLITGLGVGRETARPCYSLALAQLLQSFEDLPLCSILQQIQEKYDLHQVKKAMLRPALFANLFGVLALFQSGRLVKDQEALMKSVKLLQALAQYQNHLQEQPRKALVDILSEV
Prediction	87466475446456557446545565643655440051035025645730250044005304747646304200410042012437111300000001003416714053005103731636635554423220020001100130421355462023005102500742420242003001200575
	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                 180

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHC
MESRDPAQPMSPGEATQSGARPADRYGLLKHSREFLDFFWDIAKPEQETRLAATEKLLEYLRGRPKGSEMKYALKRLITGLGVGRETARPCYSLALAQLLQSFEDLPLCSILQQIQEKYDLHQVKKAMLRPALFANLFGVLALFQSGRLVKDQEALMKSVKLLQALAQYQNHLQEQPRKALVDILSEV

5yz0A

0.06

0.05

2.14

1.17

DEthreader

-----------------------------LELASMIPALELYNTVVQKPRQILCQFIDRILTDVNVLVKKTDSQPTSVMLLDIQHIKSSPLMFVNVSGSHEAKSCIESNWIITRLLRIATPCHKKICEVICSLLFLFKSKSPAIFGVLTKELLFEDLVYLHRRNVMGHAVEPVVMSRFLSQLDEHMGY

5cwjA

0.13

0.11

3.68

0.88

SPARKS-K

--------------------------DSEEEQERIRRILKEARSGTEESLRQAIEDVAQLAKKSQDSEVLEEAIRVILRIAKSGSEEALRQAIRAVAEIAKEAQDSELEEAIRVILRIAKESGSE--------EALRQAIRAVAEIAKEAQDPRVLEEAIRVIRQIAEESG--SEEARRQAERAEEEI

4xriA

0.11

0.10

3.66

0.66

MapAlign

--------AREFARQAALQAKWLNQTDQETRTRVKQLALETLASPNSKAGQAAAQVIAAIAAIELPRNQWPELMHALVRNASEGGQHQKQASLTAIGFICETLRSLHSNAILTAVVQ-GARKEE---PNNEVRFAAITALGDSL-EFVGFKHEGERNYIMQVVCEATQADSRIQQGAFGCLNRIMALY

5nr4A

0.12

4.11

0.49

CEthreader

VQQKDVGGRLQVGQELLLYLGADLEEDLGRLGKTVDALTGWVGSSNYRVSLMGLEILSAFVDRLSTRSYVAMVIVALIDRMGDAKDKVRDEAQTLILKLMDQV--APPMYIWEQLASGFKHKN------FRSREGVCLCLIETLNIFGAQPLV--ISKLIPHLCILFGDNSQVRDAAILAIVEIYRHV

1u6gC

0.13

4.40

0.64

MUSTER

MTSSDKDFRFM-MTELQKDSIKLDD----DSERKVVKMILKLLEDKNGEVQNLAVKCLGPLVSKVKEYQVETIVDTLCTNMLSDKEQLRDISSIGLKTVIGELPSALAANVCKKITGRLTIAKQEDVSVQLEALDIMADMLSRQ-GGLLVN---FHPSILTCLLPQLTPRLAVRKRTIIALGHLVMSC

1u6gC

0.13

0.11

3.68

0.72

HHsearch

------------------------------ASYHISNLLEKMTSSDKDFRFMATNDLMTELQKDVKEYQVETIVDTLCTNMLSDKEQLRDISSIGLKTVIGELPSALVCKKITGRTSAIAKQ--EDV---SVQLEALDIMADMLSQGGLLV--NFHPSILTCLLPQLTPRLAVRKRTIIALGHLVMSC

2vglB1

0.10

0.09

3.12

0.89

FFAS-3D

----------------------------TNKKGEIFELKAELNNEKKEKRKEAVKKVIAAMTVGKDVSS---LFPDVVNCMQTDNLELKKLVYLYLMNYAKSQPDM-AIMAVNSFVKDCEDPNPLIRALAVRTMGRKTAAVCVAKLHDINAQMVEDQGFLDSLRDLIADNPMVVANAVAALSEISES-

2qk2A

0.09

3.23

0.72

EigenThreader

EKKWTLRKESLEVLEKLLTDHPK--LENGEYGALVSALKKVITKDNVVLVAKCLALLAKGLAKRF-SNYASACVPSLLEKFKEKKPNVVTALREAIDAIYAS---TSLEAQQESIVESLSNKN------PSVKSETALFIARALTRTQPTLNKKLLKLLTTSLVKTLNEDPTVRDSSAEALGTLIKLG

3w3tA

0.13

0.10

3.53

0.73

CNFpred

---------------------------------PLFQYLQQMITSTEWRERFAAMMALSSAAEGCLIGEIPKILDMVIPLINDPHPRVQYGCCNVLGQISTDFSPFIHDRILPALISKLTSEC-----TSRVQTHAAAALVNFSEFASKDILEPYLDSLLTNLLVLLQSNLYVQEQALTTIAFIAEAA

5y81A

0.08

0.07

2.94

1.00

DEthreader

----LLYFDPEFLKPPTDLTEKTDIDENLFLRLLESVFYATSIKELKDDAMDLLNNLLDHFCLLVNTT-SSLILDAIPFALSYY-IPEVREVGVLAYKRIYKLSSFIP-ELAKQFIHLCYDE------TYYNKRGGVLGIKVLIDNVSSSFLKKYQYNLANGLLFVLKDTESAITDSAEKLLIDLLSI

(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	0.7394

(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	7abiu	0.65	2.51	0.116	0.782	model1_7abiu.pdb.gz
2	7dxjA	0.65	3.10	0.105	0.814	model1_7dxjA.pdb.gz
3	5dlqB1	0.65	3.02	0.096	0.803	model1_5dlqB1.pdb.gz
4	5oqnA	0.65	3.02	0.083	0.825	model1_5oqnA.pdb.gz
5	6g7eB	0.64	3.14	0.107	0.798	model1_6g7eB.pdb.gz
6	6reyc	0.64	3.94	0.077	0.851	model1_6reyc.pdb.gz
7	6yejA	0.64	3.33	0.109	0.819	model1_6yejA.pdb.gz
8	6fvbA	0.63	3.37	0.110	0.814	model1_6fvbA.pdb.gz
9	3rk6A	0.63	3.32	0.123	0.808	model1_3rk6A.pdb.gz
10	6bk8L1	0.63	2.82	0.115	0.787	model1_6bk8L1.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:0003677	1.00	DNA binding
GO:0003714	0.92	transcription corepressor activity
GO:0001047	0.92	core promoter binding
GO:0003723	0.78	RNA binding
GO:0044822	0.74	poly(A) RNA binding
GO:0008134	0.64	transcription factor 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:0006810	0.93	transport
GO:0065007	0.88	biological regulation
GO:0009987	0.88	cellular process
GO:0050794	0.87	regulation of cellular process
GO:0044699	0.87	single-organism process
GO:2001141	0.86	regulation of RNA biosynthetic process
GO:2000112	0.86	regulation of cellular macromolecule biosynthetic process
GO:0010468	0.86	regulation of gene expression
GO:0045892	0.85	negative regulation of transcription, DNA-templated
GO:0032922	0.85	circadian regulation of gene expression
GO:0006913	0.85	nucleocytoplasmic transport
GO:0008152	0.68	metabolic process
GO:0044237	0.66	cellular metabolic process
GO:0044763	0.63	single-organism cellular process
GO:0048522	0.61	positive regulation of cellular process
GO:0051716	0.60	cellular response to stimulus
GO:0030154	0.60	cell differentiation
GO:0007165	0.60	signal transduction
GO:0006950	0.60	response to stress
GO:2000210	0.59	positive regulation of anoikis
GO:0072332	0.59	intrinsic apoptotic signaling pathway by p53 class mediator
GO:0071158	0.59	positive regulation of cell cycle arrest
GO:0042149	0.59	cellular response to glucose starvation
GO:0001649	0.59	osteoblast differentiation
GO:0071704	0.52	organic substance metabolic process
GO:0043170	0.51	macromolecule metabolic process
GO:0044260	0.50	cellular macromolecule metabolic process
GO:0044238	0.50	primary metabolic 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:0044446	0.96	intracellular organelle part
GO:0044428	0.95	nuclear part
GO:0043229	0.95	intracellular organelle
GO:0043232	0.94	intracellular non-membrane-bounded organelle
GO:0005730	0.93	nucleolus
GO:0005634	0.93	nucleus
GO:0032991	0.88	macromolecular complex
GO:0043234	0.86	protein complex
GO:0042564	0.84	NLS-dependent protein nuclear import complex
GO:0005737	0.84	cytoplasm
GO:0016020	0.61	membrane

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	1w6jA	0.521	4.85	0.115	0.808	5.4.99.7	NA
2	0.060	1ho8A	0.536	4.25	0.071	0.793	3.6.3.14	146,149,183
3	0.060	3draA	0.528	4.15	0.049	0.771	2.5.1.58 2.5.1.59	NA
4	0.060	1ujkB	0.524	3.54	0.097	0.697	3.4.23.46	77
5	0.060	2x6fA	0.528	4.51	0.128	0.787	2.7.1.137 2.7.1.153 2.7.1.154	82,94

	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	2ie40	0.661	2.74	0.091	0.798	0.55	III	complex1.pdb.gz	44,45,83,133,134,137,138,178
2	0.02	1o6pB	0.612	3.51	0.075	0.808	0.59	III	complex2.pdb.gz	80,91,92
3	0.02	1o6oA	0.612	3.52	0.074	0.808	0.59	III	complex3.pdb.gz	75,78,79,83,137,138
4	0.02	1h2u0	0.592	3.32	0.082	0.782	0.66	III	complex4.pdb.gz	81,85,86,141
5	0.02	1f59A	0.615	3.49	0.075	0.808	0.60	III	complex5.pdb.gz	138,141,142,178,182,186
6	0.01	3a6pA	0.555	3.97	0.069	0.777	0.61	III	complex6.pdb.gz	58,80,83
7	0.01	3g2wB	0.521	3.51	0.091	0.692	0.50	III	complex7.pdb.gz	84,85,131,134

	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.