Structure of PDB 7opq Chain B Binding Site BS02

Receptor Information
>7opq Chain B (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFLTEEEQEAIMKVLQRDAALKRAEEEDYDYLIKFLALGDSGVGKTSVLY
QYTDGKFNSKFITTVGIDFREKRVVYRASRGQRIHLQLWDTAGLERFRSL
TTAFFRDAMGFLLLFDLTNEQSFLNVRNWISQLQMHAYSENPDIVLCGNK
SDLEDQRVVKEEEAIALAEKYGIPYFETSAANGTNISQAIEMLLDLIMKR
MERC
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 chain7opq Chain B Residue 202 [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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PDB7opq Identification of the first structurally validated covalent ligands of the small GTPase RAB27A.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		S17 G18 G20 K21 T22 S23 F33 S35 F37 T39 T40 G76 N132 K133 D135 L136 S162 A163
Binding residue
(residue number reindexed from 1)		S41 G42 G44 K45 T46 S47 F57 S59 F61 T63 T64 G93 N149 K150 D152 L153 S179 A180
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0031267 small GTPase binding
Biological Process
GO:0006886 intracellular protein transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7opq, PDBe:7opq, PDBj:7opq
PDBsum7opq
PubMed35308027
UniProtP51159|RB27A_HUMAN Ras-related protein Rab-27A (Gene Name=RAB27A);
Q9HCH5

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