D-I-TASSER Q9UBC1

D-I-TASSER results for Q9UBC1

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

Summary of the Protein

Uniprot ID: Q9UBC1
Protein Name: NF-kappa-B inhibitor-like protein 1
Gene Name: NFKBIL1

Input Sequence in FASTA format

>Q9UBC1 (381 residues)
MSNPSPQVPEEEASTSVCRPKSSMASTSRRQRRERRFRRYLSAGRLVRAQALLQRHPGLD
VDAGQPPPLHRACARHDAPALCLLLRLGADPAHQDRHGDTALHAAARQGPDAYTDFFLPL
LSRCPSAMGIKNKDGETPGQILGWGPPWDSAEEEEEDDASKEREWRQKLQGELEDEWQEV
MGRFEGDASHETQEPESFSAWSDRLAREHAQKCQQQQREAEGSCRPPRAEGSSQSWRQQE
EEQRLFRERARAKEEELRESRARRAQEALGDREPKPTRAGPREEHPRGAGRGSLWRFGDV
PWPCPGGGDPEAMAAALVARGPPLEEQGALRRYLRVQQVRWHPDRFLQRFRSQIETWELG
RVMGAVTALSQALNRHAEALK

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

Contact Map

Distance Map

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	Models of Domain	Sequence
1	Q9UBC1-D1	1-228	228		MSNPSPQVPEEEASTSVCRPKSSMASTSRRQRRERRFRRYLSAGRLVRAQALLQRHPGLDVDAGQPPPLHRACARHDAPALCLLLRLGADPAHQDRHGDTALHAAARQGPDAYTDFFLPLLSRCPSAMGIKNKDGETPGQILGWGPPWDSAEEEEEDDASKEREWRQKLQGELEDEWQEVMGRFEGDASHETQEPESFSAWSDRLAREHAQKCQQQQREAEGSCRPPR
2	Q9UBC1-D2	229-381	153		AEGSSQSWRQQEEEQRLFRERARAKEEELRESRARRAQEALGDREPKPTRAGPREEHPRGAGRGSLWRFGDVPWPCPGGGDPEAMAAALVARGPPLEEQGALRRYLRVQQVRWHPDRFLQRFRSQIETWELGRVMGAVTALSQALNRHAEALK

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.6

(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.	Download Alignment
1	5hb4B	0.58	5.78	0.063	0.858	model1_5hb4B.pdb.gz
2	6dvwA	0.55	4.72	0.069	0.714	model1_6dvwA.pdb.gz
3	6tgbA	0.52	6.25	0.034	0.808	model1_6tgbA.pdb.gz
4	7lqyA	0.52	4.80	0.091	0.674	model1_7lqyA.pdb.gz
5	6molA	0.51	5.38	0.119	0.717	model1_6molA.pdb.gz
6	3j5pB	0.51	4.98	0.090	0.682	model1_3j5pB.pdb.gz
7	6wknA	0.51	4.95	0.108	0.685	model1_6wknA.pdb.gz
8	5h64A	0.50	6.44	0.054	0.808	model1_5h64A.pdb.gz
9	5an8A	0.50	5.32	0.097	0.685	model1_5an8A.pdb.gz
10	6z2wE	0.50	6.29	0.063	0.772	model1_6z2wE.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:1901363	0.56	heterocyclic compound binding
GO:0097159	0.56	organic cyclic compound binding
GO:0003676	0.50	nucleic acid 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:0065007	0.99	biological regulation
GO:0050794	0.98	regulation of cellular process
GO:0048519	0.93	negative regulation of biological process
GO:0048523	0.92	negative regulation of cellular process
GO:0007165	0.92	signal transduction
GO:0023051	0.89	regulation of signaling
GO:0010646	0.89	regulation of cell communication
GO:0007249	0.88	I-kappaB kinase/NF-kappaB signaling
GO:0023057	0.87	negative regulation of signaling
GO:0010648	0.87	negative regulation of cell communication
GO:0009966	0.87	regulation of signal transduction
GO:0080134	0.85	regulation of response to stress
GO:0009968	0.85	negative regulation of signal transduction
GO:0050776	0.84	regulation of immune response
GO:0002683	0.84	negative regulation of immune system process
GO:0034122	0.83	negative regulation of toll-like receptor signaling pathway
GO:0009987	0.66	cellular process
GO:0080090	0.53	regulation of primary metabolic process
GO:0031323	0.53	regulation of cellular metabolic process
GO:0060255	0.52	regulation of macromolecule metabolic process
GO:0051239	0.52	regulation of multicellular organismal process
GO:0050896	0.52	response to stimulus

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:0044464	0.99	cell part
GO:0044424	0.98	intracellular part
GO:0043229	0.93	intracellular organelle
GO:0043231	0.87	intracellular membrane-bounded organelle
GO:0005634	0.85	nucleus

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	1f1sA	0.371	6.81	0.036	0.612	4.2.2.1	86
2	0.060	3c5wA	0.356	4.99	0.084	0.499	3.1.3.16	128
3	0.060	2pffB	0.306	6.16	0.030	0.457	2.3.1.86	79,88
4	0.060	3b95B	0.476	2.88	0.122	0.530	2.1.1.43	122,130,149
5	0.060	3dsxA	0.315	6.24	0.099	0.499	2.5.1.60	NA

	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	0.04	3b95B	0.476	2.88	0.122	0.530	0.73	III	complex1.pdb.gz	66,70,71,75,104,107,141
2	0.01	2l1lB	0.176	4.35	0.066	0.226	0.41	III	complex2.pdb.gz	77,80,101,105,108,109,110,113
3	0.01	1f59A	0.418	5.98	0.043	0.646	0.46	III	complex3.pdb.gz	80,84,88
4	0.01	2bptA	0.405	5.61	0.053	0.598	0.48	III	complex4.pdb.gz	94,99,103,104,129,130
5	0.01	1o6oB	0.388	5.93	0.031	0.596	0.51	III	complex5.pdb.gz	70,73,108,137
6	0.01	1qgk1	0.096	2.68	0.140	0.105	0.49	III	complex6.pdb.gz	48,49,50,53,58,59,61,98,132,136,137,162

	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, 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.