Structure of PDB 2hf8 Chain A Binding Site BS04

Receptor Information
>2hf8 Chain A (length=211) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDILKANKRLADKNRKLLNKHGVVAFDFMGAIGSGKTLLIEKLIDNLKDK
YKIACIAGDVIAKFDAERMEKHGAKVVPLNTGKECHLDAHLVGHALEDLN
LDEIDLLFIENVGNLICPADFDLGTHKRIVVISTTEGDDTIEKHPGIMKT
ADLIVINKIDLADAVGADIKKMENDAKRINPDAEVVLLSLKTMEGFDKVL
EFIEKSVKEVK
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 chain2hf8 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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PDB2hf8 Structural insights into HypB, a GTP-binding protein that regulates metal binding.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G43 G45 K46 T47 L48 R78 E120 N167 K168 D170 S199 L200 K201
Binding residue
(residue number reindexed from 1)		G33 G35 K36 T37 L38 R68 E110 N157 K158 D160 S189 L190 K191
Annotation score3
Binding affinityMOAD: Kd=3.4uM
PDBbind-CN: -logKd/Ki=5.47,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

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Molecular Function
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Biological Process
External links
PDB RCSB:2hf8, PDBe:2hf8, PDBj:2hf8
PDBsum2hf8
PubMed16807243
UniProtQ57884|HYPB_METJA Probable hydrogenase maturation factor HypB (Gene Name=hypB)

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