D-I-TASSER results for Q13099-D5

Input Sequence in FASTA format

>Q13099 (68 residues)
CTEALYNIGLTYEKLNRLDEALDCFLKLHAILRNSAEVLYQIANIYELMENPSQAIEWLM
QVVSVIPT

Predicted Secondary Structure

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Sequence
CTEALYNIGLTYEKLNRLDEALDCFLKLHAILRNSAEVLYQIANIYELMENPSQAIEWLMQVVSVIPT
Prediction
CCHHHHHHHHHHHHHCCHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCHHHHHHHHHHHHHCCCC
Confidence
90478759999999399999999999999859999999999999999919999999999999835999

H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

                  20                  40                  60
                   |                   |                   |
Sequence
CTEALYNIGLTYEKLNRLDEALDCFLKLHAILRNSAEVLYQIANIYELMENPSQAIEWLMQVVSVIPT
Prediction
53203322030144275265025104402724473130121003015437427402500440273468

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 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                    |                   |                   |
							SS	CCHHHHHHHHHHHHHCCHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCHHHHHHHHHHHHHCCCC
							Seq	CTEALYNIGLTYEKLNRLDEALDCFLKLHAILRNSAEVLYQIANIYELMENPSQAIEWLMQVVSVIPT
1	1elwA	0.16	0.16	5.37	1.67	DEthreader		QVNELKEKGNKALSVGNIDDALQCYSEAIKLDPHNHVLYSNRSAAYAKKGDYQKAYEDGCKTVDLKPD
2	2xpiA5	0.16	0.16	5.37	1.58	SPARKS-K		KAVTWLAVGIYYLCVNKISEARRYFSKSSTMDPQFGPAWIGFAHSFAIEGEHDQAISAYTTAARLFQG
3	6b85J	0.25	0.25	7.75	1.06	MUSTER		DALAWLLLGSVLEKLKRLDEAAEAYKKAIELKPNDASAWKELGKVLEKLGRLDEAAEAYKKAIELDPE
4	6vfjB1	0.24	0.24	7.32	1.53	FFAS-3D		-AELAYLLGELAYKLGEYRIAIRAYRIALKRDPNNAEAWYNLGNAYYKQGRYREAIEYYQKALELDP-
5	1elwA1	0.16	0.16	5.35	1.67	DEthreader		QVNELKEKGNKALSVGNIDDALQCYSEAIKLDPHNHVLYSNRSAAYAKKGDYQKAYEDGCKTVDLKP-
6	4rg6A4	0.19	0.19	6.16	1.56	SPARKS-K		SPEAWCAAGNCFSLQREHDIAIKFFQRAIQVDPNYAYAYTLLGHEFVLTEELDKALACFRNAIRVNPR
7	6i57A	0.18	0.18	5.74	0.47	MapAlign		ECAIYTNRALCYLKLCQFEEAKQDCDQALQLADGNVKAFYRRALAHKGLKNYQKSLIDLNKVILLD--
8	6i57A	0.19	0.19	6.16	0.28	CEthreader		ECAIYTNRALCYLKLCQFEEAKQDCDQALQLADGNVKAFYRRALAHKGLKNYQKSLIDLNKVILLDPS
9	3pe3A	0.18	0.18	5.76	1.04	MUSTER		FAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPA
10	3pe3A	0.18	0.18	5.76	0.50	HHsearch		FAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPA


(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	0.8408


(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.
1	1elwA	0.98	0.43	0.162	1.000
2	2c0mC	0.95	0.67	0.118	1.000
3	3pe3A	0.95	0.67	0.176	1.000
4	5lynA1	0.95	0.67	0.162	1.000
5	4cgvA	0.95	0.69	0.206	1.000
6	4j8fA2	0.95	0.71	0.147	1.000
7	1w3bA	0.95	0.73	0.147	1.000
8	3sz7A1	0.94	0.77	0.176	1.000
9	6w5qA	0.94	0.81	0.162	1.000
10	4ynvA1	0.94	0.76	0.132	1.000



(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:0097159	0.40	organic cyclic compound binding
GO:1901363	0.39	heterocyclic compound binding
GO:0008092	0.36	cytoskeletal protein binding
GO:0036094	0.34	small molecule binding
GO:0019894	0.34	kinesin 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:0044763	1.00	single-organism cellular process
GO:0016043	1.00	cellular component organization
GO:0044767	0.95	single-organism developmental process
GO:0030030	0.95	cell projection organization
GO:0065007	0.94	biological regulation
GO:0050789	0.90	regulation of biological process
GO:0050794	0.89	regulation of cellular process
GO:1902589	0.85	single-organism organelle organization
GO:0048869	0.81	cellular developmental process
GO:0009653	0.81	anatomical structure morphogenesis
GO:0060271	0.80	cilium morphogenesis
GO:0042384	0.79	cilium assembly
GO:0051179	0.78	localization
GO:0007017	0.78	microtubule-based process
GO:0008104	0.77	protein localization
GO:0048522	0.72	positive regulation of cellular process
GO:0035058	0.72	nonmotile primary cilium assembly
GO:0000226	0.70	microtubule cytoskeleton organization
GO:0048856	0.67	anatomical structure development
GO:0044707	0.67	single-multicellular organism process
GO:0050896	0.66	response to stimulus
GO:0009966	0.65	regulation of signal transduction
GO:0007389	0.65	pattern specification process
GO:0060122	0.64	inner ear receptor stereocilium organization
GO:0048598	0.64	embryonic morphogenesis
GO:0009967	0.64	positive regulation of signal transduction
GO:0009888	0.64	tissue development
GO:0008589	0.64	regulation of smoothened signaling pathway
GO:0007368	0.64	determination of left/right symmetry
GO:0006810	0.64	transport
GO:0051649	0.63	establishment of localization in cell
GO:0051641	0.63	cellular localization
GO:0044765	0.63	single-organism transport
GO:0015031	0.63	protein transport
GO:1902582	0.62	single-organism intracellular transport
GO:0006886	0.62	intracellular protein transport
GO:0006928	0.60	movement of cell or subcellular component
GO:0007018	0.59	microtubule-based movement
GO:1903047	0.57	mitotic cell cycle process
GO:0042073	0.57	intraciliary transport
GO:0030705	0.57	cytoskeleton-dependent intracellular transport
GO:0098840	0.56	protein transport along microtubule
GO:0051716	0.51	cellular response to stimulus
GO:0051640	0.51	organelle localization
GO:0045494	0.51	photoreceptor cell maintenance
GO:0009628	0.51	response to abiotic stimulus
GO:0003341	0.51	cilium movement
GO:0072019	0.50	proximal convoluted tubule development
GO:0071482	0.50	cellular response to light stimulus
GO:0060785	0.50	regulation of apoptosis involved in tissue homeostasis
GO:0045880	0.50	positive regulation of smoothened signaling pathway
GO:0042462	0.50	eye photoreceptor cell development
GO:0007369	0.50	gastrulation
GO:0003351	0.50	epithelial cilium movement
GO:0000132	0.50	establishment of mitotic spindle orientation






(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:0044464	1.00	cell part
GO:0044424	0.95	intracellular part
GO:0044446	0.93	intracellular organelle part
GO:0043226	0.92	organelle
GO:0005929	0.86	cilium
GO:0044430	0.83	cytoskeletal part
GO:0005815	0.79	microtubule organizing center
GO:0044441	0.76	ciliary part
GO:0036064	0.74	ciliary basal body
GO:0005930	0.55	axoneme






(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	0.129	1tjcA	0.830	1.60	0.103	1.000	1.14.11.2	NA
2	0.060	3dsxA	0.707	2.53	0.103	0.926	2.5.1.60	NA
3	0.060	2fbnA	0.825	1.50	0.209	0.985	5.2.1.8	NA
4	0.060	2v8tA	0.622	2.76	0.075	0.882	1.11.1.6	NA
5	0.060	2a06C	0.479	3.45	0.030	0.912	1.10.2.2	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	0.05	3hymF	0.916	1.08	0.235	1.000	0.29	III	6,7,10,13,14,18,35,37,38,40,44,47,48



(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.