Structure of PDB 6c7g Chain A Binding Site BS01

Receptor Information
>6c7g Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQD
MNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNL
ELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSV
MERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLR
IFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAEL
IYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQ
DLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDEOY
InChIInChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38)/t19-,20+,21-,31-
InChIKeyHLCSPSNDQLWXBW-YAUPNFBRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7cc(ccc7Cl)OCC(C)C
ACDLabs 12.01c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC76CC5CC(CC(C5)C6)C7)=O
CACTVS 3.385CC(C)COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC7CC(CC(C7)C5)C6
FormulaC31 H34 Cl N5 O2
Name1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6c7g Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c7g Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H656 T768 L770 D808 L809 F830 M845 M847 Q859 F862
Binding residue
(residue number reindexed from 1)		H81 T193 L195 D233 L234 F255 M270 M272 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=18.2nM
PDBbind-CN: -logKd/Ki=7.74,IC50=18.20nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:6c7g, PDBe:6c7g, PDBj:6c7g
PDBsum6c7g
PubMed30070482
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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