Structure of PDB 2ic5 Chain A Binding Site BS01

Receptor Information
>2ic5 Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQAIKCVVVGDGAVGKTCLLISYTTNAFPGEYIPFDNYSANVMVDGKPV
NLGLWDTAGQEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEV
RHHCPHTPILLVGTKLDLRDDKDTIERLRDKKLAPITYPQGLAMAREIGS
VKYLECSALTQRGLKTVFDEAIRAVLG
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 chain2ic5 Chain A Residue 501 [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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PDB2ic5 Crystal structure of human RAC3 grown in the presence of Gpp(NH)p.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A13 G15 K16 T17 C18 F28 I33 Q61 K116 D118 L119 S158 A159 L160
Binding residue
(residue number reindexed from 1)		A14 G16 K17 T18 C19 F29 I34 Q60 K115 D117 L118 S157 A158 L159
Annotation score3
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:0019901 protein kinase binding
GO:0048306 calcium-dependent protein binding
Biological Process
GO:0007015 actin filament organization
GO:0007163 establishment or maintenance of cell polarity
GO:0007264 small GTPase-mediated signal transduction
GO:0008045 motor neuron axon guidance
GO:0008360 regulation of cell shape
GO:0014041 regulation of neuron maturation
GO:0016055 Wnt signaling pathway
GO:0016601 Rac protein signal transduction
GO:0021894 cerebral cortex GABAergic interneuron development
GO:0022604 regulation of cell morphogenesis
GO:0030031 cell projection assembly
GO:0030036 actin cytoskeleton organization
GO:0030865 cortical cytoskeleton organization
GO:0031175 neuron projection development
GO:0032956 regulation of actin cytoskeleton organization
GO:0033630 positive regulation of cell adhesion mediated by integrin
GO:0035556 intracellular signal transduction
GO:0043652 engulfment of apoptotic cell
GO:0045730 respiratory burst
GO:0048873 homeostasis of number of cells within a tissue
GO:0050885 neuromuscular process controlling balance
GO:0050905 neuromuscular process
GO:0051932 synaptic transmission, GABAergic
GO:0060326 cell chemotaxis
GO:0098974 postsynaptic actin cytoskeleton organization
GO:0150052 regulation of postsynapse assembly
GO:1900026 positive regulation of substrate adhesion-dependent cell spreading
GO:1902622 regulation of neutrophil migration
Cellular Component
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0012505 endomembrane system
GO:0030027 lamellipodium
GO:0030426 growth cone
GO:0031410 cytoplasmic vesicle
GO:0031941 filamentous actin
GO:0042995 cell projection
GO:0043005 neuron projection
GO:0043020 NADPH oxidase complex
GO:0043025 neuronal cell body
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome
GO:0071944 cell periphery
GO:0098794 postsynapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ic5, PDBe:2ic5, PDBj:2ic5
PDBsum2ic5
PubMed
UniProtP60763|RAC3_HUMAN Ras-related C3 botulinum toxin substrate 3 (Gene Name=RAC3)

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