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Structure of PDB 4lyj Chain A Binding Site BS02

Receptor Information >4lyj Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETS LLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIK RVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQG VDDAFYTLVREIRKHK

Ligand information Ligand ID 21F InChI InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3 InChIKey IECPGMHQJFPFAZ-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC Formula C16 H23 Cl I N3 O4 S Name N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide ChEMBL DrugBank ZINC ZINC000098208076 PDB chain 4lyj Chain A Residue 202 [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 4lyj K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Resolution 1.927 Å Binding residue (original residue number in PDB) V9 G10 C12 T58 E62 R68 Y71 M72 Y96 Q99 Binding residue (residue number reindexed from 1) V8 G9 C11 T57 E61 R67 Y70 M71 Y95 Q98 Annotation score 1

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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