D-I-TASSER results for P18509

Summary of the Protein

Uniprot ID: P18509


Protein Name: Pituitary adenylate cyclase-activating polypeptide


Gene Name: ADCYAP1

Input Sequence in FASTA format

>P18509 (176 residues)
MTMCSGARLALLVYGIIMHSSVYSSPAAAGLRFPGIRPEEEAYGEDGNPLPDFDGSEPPG
AGSPASAPRAAAAWYRPAGRRDVAHGILNEAYRKVLDQLSAGKHLQSLVARGVGGSLGGG
AGDDAEPLSKRHSDGIFTDSYSRYRKQMAVKKYLAAVLGKRYKQRVKNKGRRIAYL

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	P18509-D1	1-176	176	MTMCSGARLALLVYGIIMHSSVYSSPAAAGLRFPGIRPEEEAYGEDGNPLPDFDGSEPPGAGSPASAPRAAAAWYRPAGRRDVAHGILNEAYRKVLDQLSAGKHLQSLVARGVGGSLGGGAGDDAEPLSKRHSDGIFTDSYSRYRKQMAVKKYLAAVLGKRYKQRVKNKGRRIAYL

Top 1 final models from D-I-TASSER

Rank^a	Estimated TM-score^b
1	0.3636


(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	6w1sK	0.49	4.16	0.062	0.710
2	7k36I	0.48	4.93	0.077	0.812
3	6lqgB	0.48	5.52	0.066	0.812
4	4a01A	0.47	5.19	0.103	0.818
5	7cm3A	0.47	4.99	0.047	0.767
6	4gouA	0.47	5.05	0.038	0.761
7	7apxA	0.47	4.29	0.070	0.705
8	5yfpD	0.47	4.97	0.035	0.773
9	4h6yA	0.46	5.36	0.038	0.790
10	5fvmA	0.46	4.95	0.062	0.767



(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:0005179	1.00	hormone activity
GO:0005184	0.72	neuropeptide hormone activity
GO:0051428	0.66	peptide hormone receptor binding
GO:0016521	0.66	pituitary adenylate cyclase activating polypeptide 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:0065007	0.98	biological regulation
GO:0050789	0.97	regulation of biological process
GO:0044699	0.96	single-organism process
GO:0019222	0.92	regulation of metabolic process
GO:0009987	0.92	cellular process
GO:0044763	0.91	single-organism cellular process
GO:0010468	0.89	regulation of gene expression
GO:0065008	0.85	regulation of biological quality
GO:0010817	0.84	regulation of hormone levels
GO:0071705	0.79	nitrogen compound transport
GO:0071702	0.79	organic substance transport
GO:0046903	0.79	secretion
GO:0030072	0.77	peptide hormone secretion
GO:0070459	0.76	prolactin secretion
GO:0048255	0.76	mRNA stabilization
GO:0050794	0.59	regulation of 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:0044464	0.71	cell part
GO:0005623	0.47	cell
GO:0016020	0.40	membrane
GO:0005576	0.40	extracellular region
GO:0044424	0.34	intracellular part
GO:0044421	0.32	extracellular region part
GO:0005886	0.32	plasma membrane
GO:0005615	0.30	extracellular space






(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	1rtyC	0.432	4.57	0.066	0.670	2.5.1.17	87
2	0.060	1t9gC	0.428	5.29	0.051	0.733	1.3.99.3	NA
3	0.060	3mddA	0.429	5.27	0.064	0.750	1.3.99.3	136
4	0.060	1bucB	0.437	5.06	0.066	0.739	1.3.99.2	136,150
5	0.060	1l3sA	0.427	5.09	0.054	0.705	2.7.7.7	105,107



(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	2o01B	0.436	5.28	0.071	0.739	0.72	PQN	103,104,107,110,150
2	0.01	3irhA	0.342	5.69	0.075	0.614	0.41	DGT	128,131,137
3	0.01	2ebaE	0.446	5.07	0.058	0.744	0.41	FAD	104,108,111,142,143
4	0.01	2r6xA	0.430	4.71	0.056	0.682	0.43	ATP	111,112,116,117,125,130,136,137



(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.