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Structure of PDB 6gqt Chain C Binding Site BS01

Receptor Information >6gqt Chain C (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] FQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDSYRKQVVIDGETCL LDILDTAGMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSED VPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYT LVREIRKHK

Ligand information Ligand ID GNP InChI InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 InChIKey UQABYHGXWYXDTK-UUOKFMHZSA-N SMILES Software SMILES ACDLabs 10.04 O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O Formula C10 H17 N6 O13 P3 Name PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER ChEMBL CHEMBL1233085 DrugBank DB02082 ZINC ZINC000037868676 PDB chain 6gqt Chain C Residue 201 [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 6gqt Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds. Resolution 1.69 Å Binding residue (original residue number in PDB) G13 G15 K16 S17 A18 V29 D30 G60 N116 K117 D119 L120 S145 A146 Binding residue (residue number reindexed from 1) G16 G18 K19 S20 A21 V32 D33 G58 N108 K109 D111 L112 S137 A138 Annotation score 3

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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