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Receptor Information

>2gvz Chain A (length=189) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKL
AAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREM
TGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRI
HITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL

Ligand ID

ONA

InChI

InChI=1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1

InChIKey

YAPJXKKTHXODSV-LSCFUAHRSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4OC(=O)c3ccccc3NC
OpenEye OEToolkits 1.7.5	CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385	CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5	CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.385	CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34

Formula

C18 H23 N6 O14 P3

Name

3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE);
2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHATE

PDB chain

2gvz Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2gvz Broad specificity of Mammalian adenylyl cyclase for interaction with 2',3'-substituted purine- and pyrimidine nucleotide inhibitors.
Resolution	3.27 Å
Binding residue (original residue number in PDB)	D396 G399 F400 T401 A404 G439 D440
Binding residue (residue number reindexed from 1)	D20 G23 F24 T25 A28 G63 D64
Annotation score	3
Binding affinity	PDBbind-CN: -logKd/Ki=6.89,Ki=130nM

Catalytic site (original residue number in PDB)	D396 I397 D440 H516
Catalytic site (residue number reindexed from 1)	D20 I21 D64 H140
Enzyme Commision number	4.6.1.1: adenylate cyclase.

	Molecular Function
GO:0016849	phosphorus-oxygen lyase activity

	Biological Process
GO:0009190	cyclic nucleotide biosynthetic process
GO:0035556	intracellular signal transduction

PDB	RCSB:2gvz, PDBe:2gvz, PDBj:2gvz
PDBsum	2gvz
PubMed	16766715
UniProt	P30803\|ADCY5_CANLF Adenylate cyclase type 5 (Gene Name=ADCY5)

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Structure of PDB 2gvz Chain A Binding Site BS03