Structure of PDB 6yxw Chain A Binding Site BS01
Receptor Information
>6yxw Chain A (length=166) Species:
9606
(Homo sapiens) [
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TEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETC
LLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIK
RVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQG
VDDAFYTLVREIRKHK
Ligand information
Ligand ID
GDP
InChI
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey
QGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
Formula
C10 H15 N5 O11 P2
Name
GUANOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL384759
DrugBank
DB04315
ZINC
ZINC000008215481
PDB chain
6yxw Chain A Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
6yxw
RAS-inhibiting biologics identify and probe druggable pockets including an SII-alpha 3 allosteric site.
Resolution
2.06 Å
Binding residue
(original residue number in PDB)
G12 G13 V14 G15 K16 S17 A18 F28 D30 N116 K117 D119 S145 A146 K147
Binding residue
(residue number reindexed from 1)
G11 G12 V13 G14 K15 S16 A17 F27 D29 N115 K116 D118 S144 A145 K146
Annotation score
4
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6yxw
,
PDBe:6yxw
,
PDBj:6yxw
PDBsum
6yxw
PubMed
34193876
UniProt
P01116
|RASK_HUMAN GTPase KRas (Gene Name=KRAS)
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