Structure of PDB 6c7d Chain B Binding Site BS01

Receptor Information
>6c7d Chain B (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMN
FINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLEL
TNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVME
RHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIF
KDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIY
KEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDL
FPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDEOJ
InChIInChI=1S/C27H26ClN5O/c1-15-24-31-32-25(20-4-2-3-5-21(20)28)33(24)23-11-19(6-7-22(23)29-15)26(34)30-27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,30,34)/t16-,17+,18-,27-
InChIKeyVBASCDWTSVURPU-HYVKCOOLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6nnc(c5ccccc5Cl)n67)C)=O
CACTVS 3.385Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7ccccc7Cl
FormulaC27 H26 Cl N5 O
Name1-(2-chlorophenyl)-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 chain6c7d Chain B Residue 2001 [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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PDB6c7d Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		L770 I826 F830 F862
Binding residue
(residue number reindexed from 1)		L193 I249 F253 F285
Annotation score1
Binding affinityMOAD: ic50=0.17nM
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
View graph for
Biological Process
External links
PDB RCSB:6c7d, PDBe:6c7d, PDBj:6c7d
PDBsum6c7d
PubMed30070482
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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