Structure of PDB 3dxw Chain A Binding Site BS02

Receptor Information
>3dxw Chain A (length=422) Species: 37486 (Achromobacter obae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKALYDRDGAAIGNLQKLRFFPLAISGGRGARLIEENGRELIDLSGAWGA
ASLGYGHPAIVAAVSAAAANPAGATILSASNAPAVTLAERLLASFPGEGT
HKIWFGHSGSDANEAAYRAIVKATGRSGVIAFAGAYHGCTVGSMAFGLIL
LPYPDPYRPYRNDPTGDAILTLLTEKLAAVPAGSIGAAFIEPIQSDGGLI
VPPDGFLRKFADICRAHGILVVCDEVKVGLARSGRLHCFEHEGFVPDILV
LGKGLGGGLPLSAVIAPAEILDCASAFAMQTLHGNPISAAAGLAVLETID
RDDLPAMAERKGRLLRDGLSELAKRHPLIGDIRGRGLACGMELVCDRQSR
EPARAETAKLIYRAYQLGLVVYYVGMNGNVLEFTPPLTITETDIHKALDL
LDRAFSELSAVSNEEIAQFAGW
Ligand information
Ligand IDICC
InChIInChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChIKeyJBKVHLHDHHXQEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(=O)NCC1
CACTVS 3.341O=C1CCCCCN1
ACDLabs 10.04O=C1NCCCCC1
FormulaC6 H11 N O
Nameazepan-2-one
ChEMBLCHEMBL276218
DrugBank
ZINCZINC000005133576
PDB chain3dxw Chain A Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dxw The novel structure of a pyridoxal 5'-phosphate-dependent fold-type I racemase, alpha-amino-epsilon-caprolactam racemase from Achromobacter obae
Resolution2.41 Å
Binding residue
(original residue number in PDB)		L19 W49 K267 W436
Binding residue
(residue number reindexed from 1)		L18 W48 K253 W422
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q17 Y137 E205 D238 K241 K267 T295 E396
Catalytic site (residue number reindexed from 1) Q16 Y136 E191 D224 K227 K253 T281 E382
Enzyme Commision number 5.1.1.15: 2-aminohexano-6-lactam racemase.
Gene Ontology
Molecular Function
GO:0008453 alanine-glyoxylate transaminase activity
GO:0008483 transaminase activity
GO:0016853 isomerase activity
GO:0030170 pyridoxal phosphate binding
GO:0047463 2-aminohexano-6-lactam racemase activity
Biological Process
GO:0009436 glyoxylate catabolic process
GO:0019481 L-alanine catabolic process, by transamination

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dxw, PDBe:3dxw, PDBj:3dxw
PDBsum3dxw
PubMed19146406
UniProtQ7M181|ACLR_ACHOB 2-aminohexano-6-lactam racemase

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