Structure of PDB 5x72 Chain A Binding Site BS01

Receptor Information
>5x72 Chain A (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVP
KKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPN
STNTWQSLIEAAPSQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV
Ligand information
Ligand IDP59
InChIInChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m1/s1
InChIKeyUMMDFHVNOCVOCD-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccccc4F
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2[C@@H](Nc3ccccc3C2=O)c4ccccc4F
CACTVS 3.385Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4
CACTVS 3.385Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2c4ccccc4
FormulaC20 H15 F N2 O
Name(2R)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
ChEMBLCHEMBL4092437
DrugBank
ZINCZINC000000104459
PDB chain5x72 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x72 Structural Biology-Inspired Discovery of Novel KRAS-PDE delta Inhibitors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M20 W32 R61 Q78 I109 V145
Binding residue
(residue number reindexed from 1)		M20 W32 R61 Q78 I109 V144
Annotation score1
Binding affinityMOAD: Kd=467nM
PDBbind-CN: -logKd/Ki=6.33,Kd=467nM
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:5x72, PDBe:5x72, PDBj:5x72
PDBsum5x72
PubMed28929751
UniProtO43924|PDE6D_HUMAN Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (Gene Name=PDE6D)

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