Structure of PDB 2hf9 Chain B Binding Site BS01

Receptor Information
>2hf9 Chain B (length=209) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DILKANKRLADKNRKLLNKHGVVAFDFMGAIGSGKTLLIEKLIDNLKDKY
KIACIAGDVIAKFDAERMEKHGAKVVPLNTGKECHLDAHLVGHALEDLNL
DEIDLLFIENVGNLICPADFDLGTHKRIVVISTTEGDDTIEKHPGIMKTA
DLIVINKIDLADAVGADIKKMENDAKRINPDAEVVLLSLKTMEGFDKVLE
FIEKSVKEV
Ligand information
Ligand IDGSP
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(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)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O13 P3 S
Name5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBLCHEMBL1204628
DrugBankDB01864
ZINCZINC000008217391
PDB chain2hf9 Chain A Residue 300 [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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PDB2hf9 Structural insights into HypB, a GTP-binding protein that regulates metal binding.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K153 V175
Binding residue
(residue number reindexed from 1)		K142 V164
Annotation score3
Binding affinityMOAD: Kd=3.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0008270 zinc ion binding
GO:0016151 nickel cation binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0051604 protein maturation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2hf9, PDBe:2hf9, PDBj:2hf9
PDBsum2hf9
PubMed16807243
UniProtQ57884|HYPB_METJA Probable hydrogenase maturation factor HypB (Gene Name=hypB)

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