D-I-TASSER results for Q2KHR2-D1

Input Sequence in FASTA format

>Q2KHR2 (161 residues)
MSSSRAQQMHAFSWIRNTLEEHPETSLPKQEVYDEYKSYCDNLGYHPLSAADFGKIMKNV
FPNMKARRLGTRGKSKYCYSGLRKKAFVHMPTLPNLDFHKTGDGLEGAEPSGQLQNIDEE
VISSACRLVCEWAQKVLSQPFDTVLELARFLVKSHYIGTKS

Predicted Secondary Structure

                  20                  40                  60                  80                 100                 120                 140                 160
                   |                   |                   |                   |                   |                   |                   |                   |
Sequence
MSSSRAQQMHAFSWIRNTLEEHPETSLPKQEVYDEYKSYCDNLGYHPLSAADFGKIMKNVFPNMKARRLGTRGKSKYCYSGLRKKAFVHMPTLPNLDFHKTGDGLEGAEPSGQLQNIDEEVISSACRLVCEWAQKVLSQPFDTVLELARFLVKSHYIGTKS
Prediction
CCCHHHHHHHHHHHHHHHCSCCCCCCSCHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHCCCCCSSSCCCCCCCSSSSSCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCHHHHHCCCCCCCHHHHHHHHHHCCCCCCCC
Confidence
98316789999999999802379961024999999999999859965684455678999769983123588998558886616336788877765445677776666677777777763112556655256368870799986999999999725677899

H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

                  20                  40                  60                  80                 100                 120                 140                 160
                   |                   |                   |                   |                   |                   |                   |                   |
Sequence
MSSSRAQQMHAFSWIRNTLEEHPETSLPKQEVYDEYKSYCDNLGYHPLSAADFGKIMKNVFPNMKARRLGTRGKSKYCYSGLRKKAFVHMPTLPNLDFHKTGDGLEGAEPSGQLQNIDEEVISSACRLVCEWAQKVLSQPFDTVLELARFLVKSHYIGTKS
Prediction
86574453320130036204426714032340054015205726242123341242023013614444264654331102013345644454255364645455454454465455456633430253045225631746152134004203654335668

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                    |                   |                   |                   |                   |                   |                   |                   |
							SS	CCCHHHHHHHHHHHHHHHCSCCCCCCSCHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHCCCCCSSSCCCCCCCSSSSSCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCHHHHHCCCCCCCHHHHHHHHHHCCCCCCCC
							Seq	MSSSRAQQMHAFSWIRNTLEEHPETSLPKQEVYDEYKSYCDNLGYHPLSAADFGKIMKNVFPNMKARRLGTRGKSKYCYSGLRKKAFVHMPTLPNLDFHKTGDGLEGAEPSGQLQNIDEEVISSACRLVCEWAQKVLSQPFDTVLELARFLVKSHYIGTKS
1	1dp7P	0.41	0.19	5.67	1.54	SPARKS-K		----------TVQWLLDNYETAEGVSLPRSTLYNHYLLHSQEQKLEPVNAASFGKLIRSVFMGLRTRRLGTRGNSKYHYYGLRIKA---------------------------------------------------------------------------
2	1dp7P	0.41	0.19	5.67	1.29	MUSTER		----------TVQWLLDNYETAEGVSLPRSTLYNHYLLHSQEQKLEPVNAASFGKLIRSVFMGLRTRRLGTRGNSKYHYYGLRIKA---------------------------------------------------------------------------
3	1dp7P	0.41	0.19	5.67	2.44	HHsearch		----------TVQWLLDNYETAEGVSLPRSTLYNHYLLHSQEQKLEPVNAASFGKLIRSVFMGLRTRRLGTRGNSKYHYYGLRIKA---------------------------------------------------------------------------
4	1dp7P	0.42	0.19	5.66	1.17	FFAS-3D		------------QWLLDNYETAEGVSLPRSTLYNHYLLHSQEQKLEPVNAASFGKLIRSVFMGLRTRRLGTRGNSKYHYYGLRIKA---------------------------------------------------------------------------
5	5y50A	0.07	0.06	2.36	0.83	DEthreader		QVVSCSGFSVVFGLASALELGQNQKLGVTYTGIVSLFLVCIPLLILFGYATLQPLVRFF-QAQSLYMTF------SRAT---GEFFRIPSMILEWSFLVSLPKLEA----------SVLSVCLSTQSSLYQIPESLGAMTG----IMVGAIVFGARNVFYL
6	1fnnA2	0.12	0.07	2.61	0.74	SPARKS-K		SEEVLIGEKLFLLAIVRSLKISHTPYITFGDAEESYKIVCEEYGERPRVHSQLWSYLNDLRKGIVETRQNT----TLISI-------------------------------GTEP--LDTLEAVITKLIKEELR---------------------------
7	7asvB	0.07	0.05	2.09	0.63	MapAlign		----TPVARELKAFVEATF--QRQFVLTLSELKRLFNLHLASHTLFGISD-RLQDTVLAAG--CKQILVAASPDEQKVFALW-------------------------------ESGDSDQHRQVLLEIIQSRLTQEGEDLKQEVDKVLKDCVSYGGWYLKG
8	1dp7P	0.41	0.19	5.67	0.75	CEthreader		----------TVQWLLDNYETAEGVSLPRSTLYNHYLLHSQEQKLEPVNAASFGKLIRSVFMGLRTRRLGTRGNSKYHYYGLRIKA---------------------------------------------------------------------------
9	6nmcB	0.15	0.14	4.62	0.60	MUSTER		---SKAMYEAKERYAKKKMQENTKIDTLTDEQHDALAQLCAFR------H-KFHSNKDSLFLSESAFSMQSDENSKLREVGLPTWSFYDNSHIPDDSFREWFNFANYSTIGLELDLDDDETYELVYDELYTEAMGEYEELNQDIEKYLRRIDEEHGTQYC-
10	6k9cA	0.07	0.04	1.50	1.32	HHsearch		KKAIVETESVLKQIAKALTDRDIEWFLKNIVNDFQWEELQEAITTGVIPNKYLMIIVEQL--GDSKTITKMAGKPIRAI--------VVG-----------------------------------------------------------------------


(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	0.5705


(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	5v9xA	0.53	4.19	0.050	0.801
2	5y50A	0.49	4.88	0.075	0.814
3	3mktA	0.48	4.85	0.033	0.807
4	6w49A	0.47	4.76	0.090	0.807
5	1w98B	0.47	4.92	0.081	0.783
6	6zngA	0.47	4.48	0.057	0.752
7	2jgzB	0.47	5.07	0.074	0.789
8	6y0aB	0.46	4.98	0.035	0.776
9	3ddpD	0.46	5.12	0.109	0.795
10	5xohA	0.46	5.43	0.075	0.807



(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:0043565	0.98	sequence-specific DNA binding
GO:0044212	0.97	transcription regulatory region DNA binding
GO:0003700	0.97	transcription factor activity, sequence-specific DNA binding
GO:0000978	0.96	RNA polymerase II core promoter proximal region sequence-specific DNA binding






(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:0050794	1.00	regulation of cellular process
GO:0006355	0.99	regulation of transcription, DNA-templated
GO:0006357	0.97	regulation of transcription from RNA polymerase II promoter
GO:0009987	0.54	cellular process






(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:0044424	1.00	intracellular part
GO:0005634	0.99	nucleus






(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	1js6A	0.444	5.02	0.042	0.739	4.1.1.28	NA
2	0.060	3fjwA	0.425	5.16	0.047	0.739	1.11.1.16	NA
3	0.060	2wk8B	0.423	5.03	0.022	0.733	2.3.-.-	NA
4	0.060	3bv0B	0.437	4.87	0.048	0.733	2.6.1.62	NA
5	0.060	3k40A	0.432	4.86	0.035	0.708	4.1.1.28	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	0.01	2uueD	0.464	5.05	0.101	0.795	0.42	GVC	18,19,54,80



(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.