Structure of PDB 6zio Chain B Binding Site BS02

Receptor Information
>6zio Chain B (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQ
IKRVKDSDDVPMVLVGNKSDLPTRTVDTKQAHELAKSYGIPFIETSAKTR
QGVEDAFYTLVREIRQYRMK
Ligand information
Ligand IDGDP
InChIInChI=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
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=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 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(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
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain6zio Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zio Drugging all RAS isoforms with one pocket.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G13 V14 G15 K16 S17 A18 F28 V29 D30 N116 K117 D119 S145 A146
Binding residue
(residue number reindexed from 1)		G14 V15 G16 K17 S18 A19 F29 V30 D31 N117 K118 D120 S146 A147
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0003925 G protein activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0044877 protein-containing complex binding
Biological Process
GO:0000165 MAPK cascade
GO:0001938 positive regulation of endothelial cell proliferation
GO:0007165 signal transduction
GO:0007265 Ras protein signal transduction
GO:0045445 myoblast differentiation
Cellular Component
GO:0000139 Golgi membrane
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:0070821 tertiary granule membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zio, PDBe:6zio, PDBj:6zio
PDBsum6zio
PubMed32779487
UniProtP01111|RASN_HUMAN GTPase NRas (Gene Name=NRAS)

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