Structure of PDB 7opp Chain C Binding Site BS01

Receptor Information
>7opp Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSFLTEEEQEAIMKVLQRDAALKRAEEEGDYDYLIKFLALGDSGVGKTS
VLYQYTDGKFNSKFITTVGIDFREKRVVYRASTGRGQRIHLQLWDTAGLE
RFRSLTTAFFRDAMGFLLLFDLTNEQSFLNVRNWISQLQMHAYSENPDIV
LCGNKSDLEDQRVVKEEEAIALAEKYGIPYFETSAANGTNISQAIEMLLD
LIMKRMERS
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 chain7opp Chain C 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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PDB7opp Identification of the first structurally validated covalent ligands of the small GTPase RAB27A.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		S18 G19 G21 K22 T23 S24 F34 S36 F38 T40 T41 G77 N133 K134 D136 L137 S163 A164
Binding residue
(residue number reindexed from 1)		S44 G45 G47 K48 T49 S50 F60 S62 F64 T66 T67 G98 N154 K155 D157 L158 S184 A185
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:7opp, PDBe:7opp, PDBj:7opp
PDBsum7opp
PubMed35308027
UniProtP51159|RB27A_HUMAN Ras-related protein Rab-27A (Gene Name=RAB27A);
Q9HCH5

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