Structure of PDB 4epy Chain A Binding Site BS02

Receptor Information
>4epy Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKEK
Ligand information
Ligand ID0QY
InChIInChI=1S/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyFSUGJBWDOIVSMH-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)C5CCCN5
CACTVS 3.370O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[CH]5CCCN5
ACDLabs 12.01O=C(Nc2ccc1nc(nc1c2)Cc4c3ccccc3nc4)C5NCCC5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)[C@@H]5CCCN5
CACTVS 3.370O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[C@@H]5CCCN5
FormulaC21 H21 N5 O
NameN-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
ChEMBLCHEMBL2086796
DrugBank
ZINCZINC000084731215
PDB chain4epy Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4epy Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		K5 L6 V7 E37 D38 S39 D54 L56 T74
Binding residue
(residue number reindexed from 1)		K6 L7 V8 E38 D39 S40 D55 L57 T75
Annotation score1
Binding affinityMOAD: Kd=340uM
PDBbind-CN: -logKd/Ki=3.47,Kd=340uM
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4epy, PDBe:4epy, PDBj:4epy
PDBsum4epy
PubMed22566140
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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