Structure of PDB 5iz4 Chain A Binding Site BS01

Receptor Information
>5iz4 Chain A (length=247) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSSTPVCVITGSASGIGAATALRFAQAGWSVAIGNFDDSTRDAASTVEAL
CRDAGAQTLIFDADVGKDADCRHAVDMVASRWQRIDALINCAGTTRVIPH
NAFDQIDDFEFERVYRVNLIGLYQMTRAAVPLLRESASATRSTSVVNVSS
LAGLNGTGSSIAYAASKGAVNTLTLSLARNLAPHIRVNALAPGMVDDGGV
LSRMTESAPLKRVSRPAEIAELAWFLTAHAPAITGQVIAAENGLLLG
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 chain5iz4 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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PDB5iz4 Crystal structure of a putative short-chain dehydrogenase/reductase from Burkholderia xenovorans
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G13 S16 G17 I18 F38 A65 D66 V67 A94 G95 V119
Binding residue
(residue number reindexed from 1)		G11 S14 G15 I16 F36 A63 D64 V65 A92 G93 V117
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G17 S152 S161 Y165 K169
Catalytic site (residue number reindexed from 1) G15 S150 S159 Y163 K167
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:5iz4, PDBe:5iz4, PDBj:5iz4
PDBsum5iz4
PubMed
UniProtQ13GL4

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