Structure of PDB 6gqx Chain F Binding Site BS01
Receptor Information
>6gqx Chain F (length=161) Species:
9606
(Homo sapiens) [
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YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEDSYRKQVVIDGETCL
LDILDTAGSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDS
EDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAF
YTLVREIRKHK
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
6gqx Chain F Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
6gqx
Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Resolution
2.2 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)
G17 G19 K20 S21 A22 V33 D34 G58 N110 K111 D113 L114 S139 A140
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6gqx
,
PDBe:6gqx
,
PDBj:6gqx
PDBsum
6gqx
PubMed
30683716
UniProt
P01116
|RASK_HUMAN GTPase KRas (Gene Name=KRAS)
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