Structure of PDB 7fjg Chain A Binding Site BS02

Receptor Information
>7fjg Chain A (length=384) Species: 190304 (Fusobacterium nucleatum subsp. nucleatum ATCC 25586) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNFNYKNDTKIIFGKDNYSEIGKNIKIFSKKTPKILLHYEADGELIKKLG
IYEKVISSLKEFDIEFIELGGVVPNPRLSLVYEGIKICKEENITFILAVG
GASVIDSAKAISLGAVDNGDVWDFFTAKRIPQDTLGIGVVLTIPGAGSEM
SESSIITDENKKQKAVCDTEVNFPKFAILNPEVCYTIPDRLMAAGIVDIL
SHLMERYFTKSIDTALSDSLIEATMKIVIKYGPLLMKDRKNYNYCSQIMW
AATMAHNGMIACGRVADWASHRIEHEISGIYDLTHGIGMAIIFPAWMKYT
KNIRPQIFEKFFKEVFNTVNIDEGINKLEEFFKSLGINLKLSDYGITEEY
FSLMAEKALGNSETLGRFMQLNKQDIINILNLAK
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 chain7fjg 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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PDB7fjg Crystal structure of butanol dehydrogenase A (YqdH) in complex with partial NADH from Fusobacterium nucleatum
Resolution2.72 Å
Binding residue
(original residue number in PDB)		A103 T143 I144 T187 I188
Binding residue
(residue number reindexed from 1)		A102 T142 I143 T186 I187
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0018455 alcohol dehydrogenase [NAD(P)+] activity
GO:0046872 metal ion binding
GO:1990002 methylglyoxal reductase (NADPH) (acetol producing) activity
GO:1990362 butanol dehydrogenase (NAD+) activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:7fjg, PDBe:7fjg, PDBj:7fjg
PDBsum7fjg
PubMed
UniProtQ8R612

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