Structure of PDB 6vbi Chain B Binding Site BS01

Receptor Information
>6vbi Chain B (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNL
VQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKI
QNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHH
HFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGE
FFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVAT
EKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAE
Q
Ligand information
Ligand IDFZA
InChIInChI=1S/C21H21N3O3/c1-23-14-7-5-9-16(27-3)18(14)21(25)24-11-10-12-17-13(22-19(12)20(23)24)6-4-8-15(17)26-2/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1
InChIKeyFFAIVCGLKMKWII-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1c2cccc(c2C(=O)N3[C@H]1c4c(c5c([nH]4)cccc5OC)CC3)OC
OpenEye OEToolkits 2.0.6CN1c2cccc(c2C(=O)N3C1c4c(c5c([nH]4)cccc5OC)CC3)OC
ACDLabs 12.01c1ccc5c(c1OC)C(N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O
CACTVS 3.385COc1cccc2[nH]c3[C@H]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
CACTVS 3.385COc1cccc2[nH]c3[CH]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
FormulaC21 H21 N3 O3
Name(13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
ChEMBLCHEMBL4794748
DrugBank
ZINC
PDB chain6vbi Chain A Residue 901 [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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PDB6vbi Identification of a novel allosteric pocket and its regulation mechanism
Resolution2.30001 Å
Binding residue
(original residue number in PDB)		M691 S695
Binding residue
(residue number reindexed from 1)		M157 S161
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.35: 3',5'-cyclic-GMP 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:6vbi, PDBe:6vbi, PDBj:6vbi
PDBsum6vbi
PubMed
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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