Structure of PDB 4jv8 Chain B Binding Site BS01

Receptor Information
>4jv8 Chain B (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPK
KILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNS
TNTWQSLIEAASQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV
Ligand information
Ligand ID1M1
InChIInChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1
InChIKeyZMZZAQWHHFSQPH-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccccn5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3nc4ccccc4n3[C@@H](N2)c5ccccn5
ACDLabs 12.01n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5
CACTVS 3.370N1[CH](n2c3ccccc3nc2c4ccccc14)c5ccccn5
CACTVS 3.370N1[C@H](n2c3ccccc3nc2c4ccccc14)c5ccccn5
FormulaC19 H14 N4
Name(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
ChEMBL
DrugBank
ZINCZINC000013127638
PDB chain4jv8 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jv8 Small molecule inhibition of the KRAS PDEd interaction impairs oncogenic KRAS signalling
Resolution1.45 Å
Binding residue
(original residue number in PDB)		L17 M20 W32 L38 R61 Q78 W90 L147
Binding residue
(residue number reindexed from 1)		L16 M19 W31 L37 R60 Q77 W89 L144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.85,Kd=1.42uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005095 GTPase inhibitor activity
GO:0005515 protein binding
GO:0031267 small GTPase binding
Biological Process
GO:0007601 visual perception
GO:0050953 sensory perception of light stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005929 cilium
GO:0016020 membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0042995 cell projection

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jv8, PDBe:4jv8, PDBj:4jv8
PDBsum4jv8
PubMed23698361
UniProtO43924|PDE6D_HUMAN Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (Gene Name=PDE6D)

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