Structure of PDB 2fol Chain A Binding Site BS01

Receptor Information
>2fol Chain A (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDYLFKLLLIGDSGVGKSCLLLRFADDTYTESYISTIGVDFKIRTIELDG
KTIKLQIWDYRGAHGIIVVYDVTDQESFNNVKQWLQEIDRYASENVNKLL
VGNKCDLTTKKVVDYTTAKEFADSLGIPFLETSAKNATNVEQSFMTMAAE
IKKRM
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain2fol Chain A 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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PDB2fol Real-Space Protein-Model Completion: an Inverse-Kinematics Approach.
Resolution2.631 Å
Binding residue
(original residue number in PDB)		G18 V19 G20 K21 S22 C23 Y33 E35 N121 K122 D124 L125 S151 A152 K153
Binding residue
(residue number reindexed from 1)		G14 V15 G16 K17 S18 C19 Y29 E31 N103 K104 D106 L107 S133 A134 K135
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L25
Catalytic site (residue number reindexed from 1) L21
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:2fol, PDBe:2fol, PDBj:2fol
PDBsum2fol
PubMed
UniProtP62820|RAB1A_HUMAN Ras-related protein Rab-1A (Gene Name=RAB1A)

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