Structure of PDB 2hek Chain A Binding Site BS03

Receptor Information
>2hek Chain A (length=369) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKEFSDPLYGFVRVGEAGLRLIDSFPFQRLRYVKQLGLAYLVFPSAQHT
RFEHSLGVYHITERICESLKVKEKELVKLAGLLHDLGHPPFSHTTEVLLP
RERSHEDFTERVIKETEIYEILKQDYSHEDIERLVRITLGKPEDEEEKLL
SEIITGEFGSDRMDYLRRDAYFCGVSYGFFDYDRLISTLRVYENKVVVDE
SGLRALENFLISRYFMYVQVYFHKVVRILSIHLVEFLKKLISQEDFTDIN
NFLRLNDAFVISELFKRKAFREDFERIFQRKHFKTLLSTENYEKFSETKE
RLLEKFPQEKVRFDEVEKEVYGGNIYVLSSEGLKKAHELSPLIASLKPIK
LYRIYVDRQLWEKARSELK
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 chain2hek Chain A Residue 402 [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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PDB2hek Structure of O67745_AQUAE, a hypothetical protein from Aquifex aeolicus.
Resolution1.997 Å
Binding residue
(original residue number in PDB)		K3 E4 F5 D24 R32
Binding residue
(residue number reindexed from 1)		K3 E4 F5 D24 R32
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008832 dGTPase activity
GO:0046872 metal ion binding
Biological Process
GO:0006203 dGTP catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2hek, PDBe:2hek, PDBj:2hek
PDBsum2hek
PubMed17565173
UniProtO67745

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