Structure of PDB 3a16 Chain D Binding Site BS02

Receptor Information
>3a16 Chain D (length=353) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESAIGEHLQCPRTLTRRVPDTYTPPFPMWVGRADDALQQVVMGYLGVQF
RDEDQRPAALQAMRDIVAGFDLPDGPAHHDLTHHIDNQGYENLIVVGYWK
DVSSQHRWSTSTPIASWWESEDRLSDGLGFFREIVAPRAEQFETLYAFQE
DLPGVGAVMDGISGEINEHGYWGSMRERFPISQTDWMQASGELRVIAGDP
AVGGRVVVRGHDNIALIRSGQDWADAEADERSLYLDEILPTLQSGMDFLR
DNGPAVGCYSNRFVRNIDIDGNFLDLSYNIGHWASLDQLERWSESHPTHL
RIFTTFFRVAAGLSKLRLYHEVSVFDAADQLYEYINCHPGTGMLRDAVTI
AEH
Ligand information
Ligand IDPXO
InChIInChI=1S/C3H7NO/c1-2-3-4-5/h3,5H,2H2,1H3/b4-3-
InChIKeyIFDZZSXEPSSHNC-ARJAWSKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC\C=N/O
ACDLabs 10.04N(/O)=C/CC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCC=NO
FormulaC3 H7 N O
Name(1Z)-propanal oxime;
(Z)-propionaldoxime
ChEMBL
DrugBank
ZINCZINC000100162432
PDB chain3a16 Chain D Residue 355 [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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PDB3a16 X-ray crystal structure of michaelis complex of aldoxime dehydratase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S219 L318 Y319 H320
Binding residue
(residue number reindexed from 1)		S219 L318 Y319 H320
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D21 F27 E143 R178 S219 H299 F306 H320
Catalytic site (residue number reindexed from 1) D21 F27 E143 R178 S219 H299 F306 H320
Enzyme Commision number 4.8.1.2: aliphatic aldoxime dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3a16, PDBe:3a16, PDBj:3a16
PDBsum3a16
PubMed19740758
UniProtQ76K71|OXD_RHOER Aliphatic aldoxime dehydratase (Gene Name=oxd)

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