Structure of PDB 4mit Chain B Binding Site BS01

Receptor Information
>4mit Chain B (length=179) Species: 885315 (Entamoeba histolytica HM-3:IMSS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSIKLVVVGDGAVGKTCLLISYSIRKFPEDYIPTVFDNYVVSLTAGTRQ
IQLALWDTAGLEEYDQLRPLSYSSASIFLICFSVTSSVSYDNVITKWHPE
VIHFAPKVPIILVGTKLDTRNDPAIVKRLTEQGMTVINTAKGEELKNRIK
AVKYIECSAKTSENLKTVFDEAVKTVLMN
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain4mit Chain B Residue 201 [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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PDB4mit Entamoeba histolytica RacC Selectively Engages p21-Activated Kinase Effectors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A20 G22 K23 T24 C25 F35 E37 Y39 P41 T42 G67 K123 D125 S165 A166 K167
Binding residue
(residue number reindexed from 1)		A13 G15 K16 T17 C18 F28 E30 Y32 P34 T35 G60 K116 D118 S158 A159 K160
Annotation score4
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:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0007264 small GTPase-mediated signal transduction
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mit, PDBe:4mit, PDBj:4mit
PDBsum4mit
PubMed25529118
UniProtQ24816|RACC_ENTH1 Rho-related protein racC (Gene Name=RACC)

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