SInCRe - Rv1318c

Tuberculist information

Gene name	Rv1318c
Protein function	Possible adenylate cyclase (ATP pyrophosphate-lyase) (adenylyl cyclase)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	1479.2
Molecular mass(da)	59331.6
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 541

	  		  	1    MSAKKSTAQRLGRVLETVTRQSGRLPETPAYGSWLLGRVSESQRRRRVRIQVMLTALVVT   60
			  	61   ANLLGIGVALLLVTIAIPEPSIVRDTPRWLTFGVVPGYVLLALALGSYALTRQTVQALRW  120
			  	121  AIEGRKPTREEERRTFLAPWRVAVGHLMFWGVGTALLTTLYGLINNAFIPRFLFAVSFCG  180
			  	181  VLVATATYLHTEFALRPFAAQALEAGPPPRRLAPGILGRTMVVWLLGSGVPVVGIALMAM  240
			  	241  FEMVLLNLTRMQFATGVLIISMVTLVFGFILMWILAWLTATPVRVVRAALRRVERGELRT  300
			  	301  NLVVFDGTELGELQRGFNAMVAGLRERERVRDLFGRHVGREVAAAAERERSKLGGEERHV  360
			  	361  AVVFIDIVGSTQLVTSRPPADVVKLLNKFFAIVVDEVDRHHGLVNKFEGDASLTIFGAPN  420
			  	421  RLPCPEDKALAAARAIADRLVNEMPECQAGIGVAAGQVIAGNVGARERFEYTVIGEPVNE  480
			  	481  AARLCELAKSRPGKLLASAQAVDAASEEERARWSLGRHVKLRGHDQPVRLAKPVGLTKPR  540
			  	541  R

Known structures in the PDB

No Known structures

Number of amino acids : 541

Domains assigned based on sequence.

Mtb Structural proteome models

CHOPIN models

Profile-based domain assignment

Structural/Functional domain family	Pfam acc.no./SCOP ID	Domain Region
HAMP	PF00672	257-326
Guanylate_cyc	PF00211	355-531

Mtb Structural Proteome models

Model Number	1
Model name	Rv1318c
Template	1YBT APDB CREDO
Template coverage	292_443
Template Identity(%)	34.9
Model coverage(%)	30.7
Normalized DOPE score	-0.344

Model Number	2
Model name	Rv1318c.1
Template	1Y10 APDB CREDO
Template coverage	127_374
Template Identity(%)	21.2
Model coverage(%)	48.2
Normalized DOPE score	0.544

Structure Models from Chopin

Model Number	1
Profile	d.58.29.1 - 3.30.70.1230 Click for model details
zscore	29.69
Residue begin	355
Residue end	531

Binding pockets

STRING

Cytoscape Web will replace the contents of this div with protein-protein interaction network.

Protein interacting with Rv1318c	Gene name	Confidence Score
Rv1647	Rv1647	0.923
Rv1264	Rv1264	0.918

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv1318c.1	6	3fuu_ADN_A_0 PDB CREDO	0.613	0.164	0.566	0.004
Rv1318c.1	6	3g0e_B49_A_9000 PDB CREDO	0.564	0.225	0.564	0.004
Rv1318c.1	6	1fmo_ADN_E_351 PDB CREDO	0.563	0.226	0.563	0.004
Rv1318c.1	6	3kw2_ADN_B_300 PDB CREDO	0.586	0.196	0.563	0.004
Rv1318c.1	6	3kw2_ADN_A_300 PDB CREDO	0.657	0.118	0.563	0.004
Rv1318c.1	6	4agd_B49_A_2000 PDB CREDO	0.587	0.195	0.540	0.006
Rv1318c.1	6	3sxr_1N1_B_2 PDB CREDO	0.526	0.279	0.526	0.007
Rv1318c.1	6	3qlg_1N1_A_601 PDB CREDO	0.567	0.220	0.524	0.008
Rv1318c.1	6	3qlg_1N1_B_601 PDB CREDO	0.566	0.222	0.523	0.008
Rv1318c.1	6	3g5d_1N1_A_1 PDB CREDO	0.562	0.227	0.520	0.008
Rv1318c.1	6	1m17_AQ4_A_999 PDB CREDO	0.537	0.262	0.516	0.009
Rv1318c.1	6	2itz_IRE_A_2021 PDB CREDO	0.516	0.294	0.516	0.009
Rv1318c.1	6	2uxo_TAC_B_1211 PDB CREDO	0.516	0.294	0.516	0.009
Rv1318c.1	6	1kij_NOV_B_444 PDB CREDO	0.578	0.206	0.514	0.009
Rv1318c.1	6	3g5d_1N1_B_1 PDB CREDO	0.555	0.237	0.513	0.009
Rv1318c.1	6	3sxr_1N1_A_1 PDB CREDO	0.532	0.269	0.511	0.009
Rv1318c.1	6	1wu8_ADN_B_501 PDB CREDO	0.555	0.237	0.511	0.009
Rv1318c.1	6	2zva_1N1_A_513 PDB CREDO	0.531	0.271	0.511	0.009
Rv1318c.1	6	2fum_MIX_B_1539 PDB CREDO	0.509	0.305	0.509	0.010
Rv1318c.1	6	2fum_MIX_C_2539 PDB CREDO	0.529	0.274	0.508	0.010
Rv1318c.1	6	3k54_1N1_A_1 PDB CREDO	0.613	0.164	0.506	0.010
Rv1318c.1	6	3ti1_B49_A_299 PDB CREDO	0.546	0.249	0.505	0.010
Rv1318c.1	6	3miy_B49_B_2 PDB CREDO	0.652	0.122	0.504	0.010
Rv1318c.1	6	3miy_B49_A_1 PDB CREDO	0.649	0.125	0.501	0.011
Rv1318c.1	6	2ity_IRE_A_2020 PDB CREDO	0.521	0.286	0.500	0.011

Similarity to known drug target from sensitive sequence analysis

No drug targets

List of small molecules tested from TIBLE

Data not available

Off-target activity - ligand based from TIBLE

Data not available

Small molecules involved in protein-protein complex from TIMBAL .Proteins similar to Mtb based on sequence analysis.

Target name	CHEMBL ID	SMILES
Adenylyl Cyclase	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c5ccc(Br)cc5
Adenylyl Cyclase	OC(=O)c1cc2C3C(C4C(c2cc1S(=O)(=O)O)C5(Cl)C(=C(Cl)C4(Cl)C5(Cl)Cl)Cl)C6(Cl)C(=C(Cl)C3(Cl)C6(Cl)Cl)Cl
Adenylyl Cyclase	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
guanosine triphosphatePubChem	0.9	523.18
adenosine triphosphatePubChem	0.9	507.181