D-I-TASSER results for A0A1B0GW54

Summary of the Protein

Uniprot ID: A0A1B0GW54


Protein Name: Small integral membrane protein 39


Gene Name: SMIM39

Input Sequence in FASTA format

>A0A1B0GW54 (56 residues)
MARAPQPRRGPAAPGNALRALLRCNLPPGAQRVVVSAVLALLVLINVVLIFLLAFR

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

D-I-TASSER simulation is guided by the consensus contact map (left figure) and distance map (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.

Information of Domain

No. of Domain	Domain	Domain Boundary	Length of Domain	Sequence
1	A0A1B0GW54-D1	1-56	56	MARAPQPRRGPAAPGNALRALLRCNLPPGAQRVVVSAVLALLVLINVVLIFLLAFR

Top 1 final models from D-I-TASSER

Rank^a	Estimated TM-score^b
1	0.6054


(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	5cwoA2	0.74	2.15	0.107	1.000
2	6bpqA	0.73	2.21	0.071	1.000
3	6bs9A	0.71	2.31	0.109	0.964
4	6rn5A2	0.71	2.23	0.055	0.982
5	6hcyC2	0.70	2.15	0.127	0.982
6	7dfpA	0.70	2.22	0.036	1.000
7	6akfA	0.70	2.19	0.089	1.000
8	2gscB	0.70	2.10	0.055	0.982
9	4okvE	0.69	1.83	0.054	0.875
10	5kxiB2	0.69	2.00	0.071	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:0042802	0.44	identical protein binding
GO:0003682	0.44	chromatin binding
GO:0001190	0.44	transcriptional activator activity, RNA polymerase II transcription factor binding
GO:0001135	0.44	transcription factor activity, RNA polymerase II transcription factor recruiting
GO:0001084	0.44	transcription factor activity, TFIID-class binding
GO:0000981	0.44	RNA polymerase II transcription factor activity, sequence-specific DNA binding
GO:0000978	0.44	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:0046718	0.45	viral entry into host cell
GO:0044800	0.45	multi-organism membrane fusion
GO:0019054	0.45	modulation by virus of host process
GO:1903833	0.44	positive regulation of cellular response to amino acid starvation
GO:0045899	0.44	positive regulation of RNA polymerase II transcriptional preinitiation complex assembly
GO:0010691	0.44	negative regulation of ribosomal protein gene transcription from RNA polymerase II promoter in response to nutrient levels
GO:0008652	0.44	cellular amino acid biosynthetic process
GO:0001080	0.44	nitrogen catabolite activation of transcription from RNA polymerase II promoter






(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	0.87	intracellular part
GO:0044446	0.73	intracellular organelle part
GO:0043234	0.73	protein complex
GO:0043229	0.73	intracellular organelle
GO:0043227	0.73	membrane-bounded organelle
GO:0043231	0.67	intracellular membrane-bounded organelle






(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	0.261	1z8yN	0.474	1.39	0.088	0.554	3.4.21.90	37,40,47,48
2	0.066	1wu0A	0.612	1.95	0.054	0.857	3.6.3.14	NA
3	0.066	1joyA	0.597	1.83	0.077	0.804	2.7.13.3	18
4	0.060	2h31A	0.625	2.59	0.036	0.964	4.1.1.21 6.3.2.6	17
5	0.060	2pfmA	0.623	2.44	0.075	0.946	4.3.2.2	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	0.02	2ibfA	0.587	2.45	0.113	0.911	0.48	III	14,15,18,21,31,38,42
2	0.02	2ojeD	0.663	2.50	0.036	1.000	0.41	III	19,20,21



(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.