D-I-TASSER results for Q9UQG0-D2

Input Sequence in FASTA format

>Q9UQG0 (200 residues)
TFTLYLDQIATLIGQTRLRIIKLCGNDPDKIVVPLTKEQVRQAFINSGAWQIGLANFVGI
IDNHYPKTKIFQFLKMTTWILPKITRREPLENALTVFTDGSSNGKAAYTGPKERVIKTPY
QSAQRAELVAVITVLQDFDQPINIISDSAYVVQATRDVETALIKYSMDDQLNQLFNLLQQ
TVRKRNFHVNAAGLKNKFDV

Predicted Secondary Structure

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200
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Sequence
TFTLYLDQIATLIGQTRLRIIKLCGNDPDKIVVPLTKEQVRQAFINSGAWQIGLANFVGIIDNHYPKTKIFQFLKMTTWILPKITRREPLENALTVFTDGSSNGKAAYTGPKERVIKTPYQSAQRAELVAVITVLQDFDQPINIISDSAYVVQATRDVETALIKYSMDDQLNQLFNLLQQTVRKRNFHVNAAGLKNKFDV
Prediction
CCCCHHHHHHHHHHHHHHHHHHHHCCCCCSSSSCCCHHHHHHHHHHCCCHHHHHCCCCCCCCCCCCCHHHHHHHCCCCSSCCCCCCCCCCCCCSSSSSCCCCCCCCCSSCCCCSSSSCCCCCCHHHHHHHHHHHHHHCCCCSSSSSCHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHCCCSSSSCCCCCCCCCC
Confidence
97867999999999999999999788997999478488999999955312443147766420468732332121034310344445688888536771687888642223871588748998169999999999996699828982429999666443211024789726889999999999839056632442256789

H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |
Sequence
TFTLYLDQIATLIGQTRLRIIKLCGNDPDKIVVPLTKEQVRQAFINSGAWQIGLANFVGIIDNHYPKTKIFQFLKMTTWILPKITRREPLENALTVFTDGSSNGKAAYTGPKERVIKTPYQSAQRAELVAVITVLQDFDQPINIISDSAYVVQATRDVETALIKYSMDDQLNQLFNLLQQTVRKRNFHVNAAGLKNKFDV
Prediction
74343140003003300430031014304303020444304301442430100114334404243244203404432442244434553144133120343442341223555441535732213110200120044065502010103000300442454415534464125004301400564523151542455256

Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

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                    |                   |                   |                   |                   |                   |                   |                   |                   |                   |
							SS	CCCCHHHHHHHHHHHHHHHHHHHHCCCCCSSSSCCCHHHHHHHHHHCCCHHHHHCCCCCCCCCCCCCHHHHHHHCCCCSSCCCCCCCCCCCCCSSSSSCCCCCCCCCSSCCCCSSSSCCCCCCHHHHHHHHHHHHHHCCCCSSSSSCHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHCCCSSSSCCCCCCCCCC
							Seq	TFTLYLDQIATLIGQTRLRIIKLCGNDPDKIVVPLTKEQVRQAFINSGAWQIGLANFVGIIDNHYPKTKIFQFLKMTTWILPKITRREPLENALTVFTDGSSNGKAAYTGPKERVIKTPYQSAQRAELVAVITVLQDFDQPINIISDSAYVVQATRDVETALIKYSMDDQLNQLFNLLQQTVRKRNFHVNAAGLKNKFDV
1	2fjeA	0.07	0.05	2.11	0.83	DEthreader		----GGFSGCGAAYEAAYWAKL-G-GLK-VTLV-EKAA-VERSASKPIIAEAAKMAVGENIYEVFIFELAVGLAT-GATLGRTWKDG-----------WFLFKCKAKNAYG-EEYTRAAAQPIPTLRNHQVMLEIMDG-N-QPIYMHTQ-EAAPAE-PYIMGGEGANPH---------AAGIATIYK-------------
2	1mu2A	0.24	0.22	6.84	1.21	SPARKS-K		THTNGIRLLAQVVQKIGKEALVIWGRIP-KFHLPVEREIWEQWWDNYW-------QVTWIPDWDFVSTP-------PLVRLAFNLVGDPIPGAETFYTDGSKEGKAGYVTDRGKDKVKEQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGIVAS----QPTESESKIVNQIIEEMIKKEAIYVAWVPAHKGIGGNQE
3	1mu2A	0.24	0.21	6.68	1.13	MapAlign		-HTNGIRLLAQVVQKIGKEALVIWGRIP-KFHLPVEREIWEQWWDNYWQV-TWI----PDWDFVST---------PPLVRLAFNLVGDPIPGAETFYTDGSCEGKAGYTDRGKDKKKLEQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGIVA----SQPTES----ESKIVNQIIEEMIKKEAIYVAWVPAHKGIG
4	1mu2A	0.23	0.21	6.59	1.00	CEthreader		THTNGIRLLAQVVQKIGKEALVIWGRIP-KFHLPVEREIWEQWWDNYWQVTWIPDWDFVSTPPLVR--------------LAFNLVGDPIPGAETFYTDGSCEGKAGYVTDRDKVKKLEQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGIVASQPTESESKIVNQIIEEMIKKEAIYVAWVPAHKGIGGNQEVDHL
5	1mu2A	0.26	0.23	6.96	1.07	MUSTER		THTNGIRLLAQVVQKIGKEALVIWGRIP-KFHLPVEREIWEQWWDNY--WQVTWIPDWDFVSTPPL------------VRLAFNLVGDPIPGAETFYTDGSCNGKAGYVTDRGKVKKLEQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGIVASQPTESES--------KIVNQIIEEMIKK-EAIYVAWVPAHKGI
6	3drrA	0.22	0.18	5.83	2.75	HHsearch		AHTNDVKQLTEAVQKITTESIVIWGKTPK-FKLPIQKETWETWWT--EYWQA---TWIPEWEFVNTP-PL--------VKLWYQLEKEPIVGAETFYVDGAANGKAGYVTNRGQKVVTTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPD-----QSESELVN---QIIEQLI-KK---------EKVYL
7	1mu2A	0.26	0.23	6.95	1.33	FFAS-3D		THTNGIRLLAQVVQKIGKEALVIWGRIP-KFHLPVEREIWEQWWDNY------------WQVTWIPDWDFVS--TPPLVRLAFNLVGDPIPGAETFYTDGSCNGKAGYVTDRGKVKKLEQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGIVASQPTESES----KIVNQIIEEMIKKENQEVDHLVSQGI------
8	1mu2A	0.20	0.17	5.42	0.83	EigenThreader		KVTNGIRLLAQVVQKIGKEALVIWGRIP-KFHLPVEREIWEQWWDNYW------QVTWIPDWDFVSTP----------PLVRLAFNLDPIPGAEYTDGSCQSKEGKAGYVGKDKVKKLEQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGIVAS----QPTS-------KIVNQIIEEMIKKEDHLVSQGI------
9	2yknA	0.22	0.18	5.83	1.15	CNFpred		AHTNDVKQLTEAVQKITTESIVIWGK-TPKFKLPIQKETWETWWTEY-------ATWIPEWEFVNT-PPLVKLWY--------QLEKEPIVGAETFYVDGAANGKAGYVTNRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQYALGIIQAQP----DKSESELVNQIIEQLIKK------------EKVYLAW
10	3drrA	0.18	0.14	4.58	0.83	DEthreader		TNVKQLTEAVQKITTESIVI-----WGKTPKFKLIKEWEWWTY-QAT--WI---------PEWEFV-NT--PPL--VKLWYQLEKEPIVGA-ETFYVDGAANRGKAGYVTGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQ--PDQ--S-E--S-ELVNQIIEQLIK-KE---------KVYL


(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

Rank^a	Estimated TM-score^b
1	0.7054


(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.
1	3drrA	0.77	1.83	0.231	0.845
2	1mu2A	0.77	1.82	0.249	0.845
3	5ovnA	0.76	2.06	0.183	0.845
4	2e4lA	0.43	2.70	0.218	0.505
5	2qkkA	0.43	2.66	0.105	0.515
6	1goaA	0.43	2.61	0.196	0.505
7	3uifA	0.35	5.85	0.038	0.625
8	2fm1D	0.34	4.95	0.074	0.540
9	3h7nA2	0.32	5.79	0.057	0.535
10	4d49A1	0.26	3.28	0.049	0.330



(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:0003824	0.77	catalytic activity
GO:0008233	0.68	peptidase activity
GO:0004523	0.68	RNA-DNA hybrid ribonuclease activity
GO:0003964	0.68	RNA-directed DNA polymerase activity
GO:0042802	0.66	identical protein binding
GO:0008289	0.64	lipid binding
GO:0008270	0.58	zinc ion binding
GO:0005198	0.58	structural molecule activity
GO:0004190	0.58	aspartic-type endopeptidase activity
GO:0003887	0.58	DNA-directed DNA polymerase activity
GO:0003723	0.58	RNA binding
GO:0003677	0.58	DNA binding
GO:0004533	0.54	exoribonuclease H activity






(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:

Biological Process (BP)


GO term	Cscore^GO	Name
GO:0075713	1.00	establishment of integrated proviral latency
GO:0051169	1.00	nuclear transport
GO:0030260	1.00	entry into host cell
GO:0019072	1.00	viral genome packaging
GO:0019068	1.00	virion assembly
GO:0019064	1.00	fusion of virus membrane with host plasma membrane
GO:0019061	1.00	uncoating of virus
GO:0019058	1.00	viral life cycle
GO:0006278	1.00	RNA-dependent DNA biosynthetic process
GO:0090502	0.58	RNA phosphodiester bond hydrolysis, endonucleolytic
GO:0015074	0.58	DNA integration
GO:0006310	0.58	DNA recombination
GO:0090503	0.54	RNA phosphodiester bond hydrolysis, exonucleolytic
GO:0075732	0.54	viral penetration into host nucleus
GO:0039657	0.54	suppression by virus of host gene expression
GO:0019076	0.54	viral release from host cell






(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:

Cellular Component (CC)


GO term	Cscore^GO	Name
GO:0005886	1.00	plasma membrane
GO:0005829	1.00	cytosol
GO:0005654	1.00	nucleoplasm
GO:0005576	1.00	extracellular region
GO:0020002	0.51	host cell plasma membrane
GO:0019028	0.51	viral capsid
GO:0019013	0.51	viral nucleocapsid
GO:0019012	0.51	virion






(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:

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	1e6eA	0.422	5.07	0.027	0.665	1.18.1.2	NA
2	0.060	3hyfA	0.482	2.03	0.245	0.530	3.1.26.4	NA
3	0.060	1qlaD	0.433	5.18	0.060	0.690	1.3.99.1	115
4	0.060	1qbaA	0.423	5.49	0.073	0.705	3.2.1.52	99
5	0.060	1kfyA	0.440	5.21	0.027	0.710	1.3.99.1	NA



(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	Predicted binding site residues
1	0.19	1hmvA	0.763	1.93	0.225	0.845	0.84	MG	99,127,147
2	0.18	2b5jA	0.768	1.88	0.225	0.845	0.68	MN	99,100,105



(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.

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.