Structure of PDB 6c7g Chain C Binding Site BS01

Receptor Information
>6c7g Chain C (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLA
RFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALF
ISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNT
HGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDR
NNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAM
GNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVAS
NREHWTKVSHKFTIRGLPSNNSLDFL
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 C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		T768 L770 T805 L809 I826 F830 M847 F862
Binding residue
(residue number reindexed from 1)		T178 L180 T215 L219 I236 F240 M257 F272
Annotation score1
Binding affinityMOAD: ic50=18.2nM
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

View graph for
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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