Structure of PDB 9bg1 Chain A Binding Site BS01

Receptor Information

>9bg1 Chain A (length=169) Species: 9606 (Homo sapiens)

SMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKE

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:
  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: 9bg1 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9bg1 Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers.
• Resolution: 1.51 Å
• Binding residue (original residue number in PDB): G13 G15 K16 S17 A18 F28 D30 Y32 T35 G60 N116 K117 D119 L120 S145 A146
• Binding residue (residue number reindexed from 1): G14 G16 K17 S18 A19 F29 D31 Y33 T36 G61 N117 K118 D120 L121 S146 A147
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.6.5.2: small monomeric GTPase.

External links

• PDB: RCSB:9bg1, PDBe:9bg1, PDBj:9bg1
• PDBsum: 9bg1
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)