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Structure of PDB 6gj6 Chain A Binding Site BS02

Receptor Information >6gj6 Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET CLLDILDTAGSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVK DSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDD AFYTLVREIRKHK

Ligand information Ligand ID EZZ InChI InChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1 InChIKey MPCMVISHWIWVIQ-SFHVURJKSA-N SMILES Software SMILES CACTVS 3.385 CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34 CACTVS 3.385 CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O)c4ccc(O)cc34 OpenEye OEToolkits 2.0.6 CN(C)Cc1c(c2ccccc2[nH]1)C3c4cc(ccc4C(=O)N3)O OpenEye OEToolkits 2.0.6 CN(C)Cc1c(c2ccccc2[nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O Formula C19 H19 N3 O2 Name (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one ChEMBL CHEMBL4796065 DrugBank ZINC PDB chain 6gj6 Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6gj6 Drugging an undruggable pocket on KRAS. Resolution 1.761 Å Binding residue (original residue number in PDB) K5 L6 V7 E37 D54 L56 Y71 T74 G75 Binding residue (residue number reindexed from 1) K5 L6 V7 E37 D54 L56 Y67 T70 G71 Annotation score 1 Binding affinity MOAD: Kd=20.4uM PDBbind-CN: -logKd/Ki=4.70,Kd=20uM

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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