Structure of PDB 2atx Chain B Binding Site BS02

Receptor Information
>2atx Chain B (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMAHGPGALMLKCVVVGDGAVGKTCLLMSYANDAFPEEYVPTVFDHYAVS
VTVGGKQYLLGLYDTAGQEDYDRLRPLSYPMTDVFLICFSVVNPASFQNV
KEEWVPELKEYAPNVPFLLIGTQIDLRDDPKTLARLNDMKEKPICVEQGQ
KLAKEIGACCYVECSALTQKGLKTVFDEAIIAILTP
Ligand information
Ligand IDGNP
InChIInChI=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
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(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 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=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 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain2atx Chain B Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2atx An electrostatic steering mechanism of Cdc42 recognition by Wiskott-Aldrich syndrome proteins
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G29 K30 T31 C32 T49 Q130 D132 L133 S172 A173
Binding residue
(residue number reindexed from 1)		G22 K23 T24 C25 T42 Q123 D125 L126 S165 A166
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005522 profilin binding
GO:0005525 GTP binding
GO:0019901 protein kinase binding
GO:0032427 GBD domain binding
Biological Process
GO:0006897 endocytosis
GO:0007015 actin filament organization
GO:0007163 establishment or maintenance of cell polarity
GO:0007165 signal transduction
GO:0007264 small GTPase-mediated signal transduction
GO:0008286 insulin receptor signaling pathway
GO:0008360 regulation of cell shape
GO:0030866 cortical actin cytoskeleton organization
GO:0032869 cellular response to insulin stimulus
GO:0032956 regulation of actin cytoskeleton organization
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046039 GTP metabolic process
GO:0046326 positive regulation of D-glucose import
GO:0051491 positive regulation of filopodium assembly
GO:1903077 negative regulation of protein localization to plasma membrane
Cellular Component
GO:0005737 cytoplasm
GO:0005884 actin filament
GO:0005886 plasma membrane
GO:0030660 Golgi-associated vesicle membrane
GO:0045121 membrane raft
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2atx, PDBe:2atx, PDBj:2atx
PDBsum2atx
PubMed16246732
UniProtP17081|RHOQ_HUMAN Rho-related GTP-binding protein RhoQ (Gene Name=RHOQ)

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