Structure of PDB 4bgb Chain B Binding Site BS01

Receptor Information
>4bgb Chain B (length=315) Species: 190192 (Methanopyrus kandleri AV19) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTRVLGIQLGNTGTDYCVMNEDGDWEIVAREEGVFGKISCVFTLEESRRA
LREEIAPRVIERVRRVNPDLAVVGTIVDELGLILGPMIHEKTGVPTLAVY
GDPWGAPDGDAVGAPYCVAEEYPNCVHVDVGAMAVVTPIRDGRPDFGDAV
VSVGTFPLDLAARELLGKEYDEGGKKAAEGEVDENFRRELRSVDVDGKPV
FGRVRGSLAPVPPEQERVLRDHIRDAGAPAEDVLRTLVELVAETIVINAA
QYDMDLLVLSGGGVKNELLKRRVSELWEGDVSIFAGEELEARGLCLLGLR
YLEGEPVPALPCEGG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4bgb Chain B Residue 1352 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bgb Structural Characterization of the Ribonuclease H-Like Type Askha Superfamily Kinase Mk0840 from Methanopyrus Kandleri
Resolution1.34 Å
Binding residue
(original residue number in PDB)		T48 G167 A168 T191 D195 Y206 E208 G209 G298 K301
Binding residue
(residue number reindexed from 1)		T12 G131 A132 T155 D159 Y170 E172 G173 G262 K265
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0008237 metallopeptidase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006040 amino sugar metabolic process
GO:0009254 peptidoglycan turnover

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bgb, PDBe:4bgb, PDBj:4bgb
PDBsum4bgb
PubMed24311585
UniProtQ8TX37

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