Structure of PDB 3a2q Chain A Binding Site BS01

Receptor Information
>3a2q Chain A (length=482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDLWQDATAQAELVRSGEISRTELLEATIAHVQAVNPEINAVIIPLFEKA
RRESELASGPFAGVPYLLKDLTVVSQGDINTSSIKGMKESGYRADHDAYF
VQRMRAAGFVLLGKTNTPEMGNQVTTEPEAWGATRNPWNLGRSVGGSSGG
SGAAVAAALSPVAHGNDAAGAVRIPASVCGVVGLKPTRGRISPGPLVTDS
DNVAGAAHEGLFARSVRDIAALLDVVSGHRPGDTFCAPTASRPYAQGISE
NPGSLRVGVLTHNPVGDFALDPECAAAARGAAAALAALGHDVNDAYPEAL
GDRSFLKDYSTICDVAIAREIERNGELIGRPLTEDDVEWTSWEMVKRADQ
VTGRAFAACVDELRYYAGKVERWWEAGWDLLILPTVTRQTPEIGELMLAK
GTDLEGRQSAFISGSLQMLAFTVPFNVSGQPAISLPIGMSSDGMPIGVQI
VAAYGREDLLLQVAAQLEGALPWVARRPQLLN
Ligand information
Ligand IDACA
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
InChIKeySLXKOJJOQWFEFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCN
OpenEye OEToolkits 1.5.0C(CCC(=O)O)CCN
CACTVS 3.341NCCCCCC(O)=O
FormulaC6 H13 N O2
Name6-AMINOHEXANOIC ACID;
AMINOCAPROIC ACID
ChEMBLCHEMBL1046
DrugBankDB00513
ZINCZINC000001529425
PDB chain3a2q Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a2q X-ray crystallographic analysis of the 6-aminohexanoate cyclic dimer hydrolase: catalytic mechanism and evolution of an enzyme responsible for nylon-6 byproduct degradation
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G124 N125 S150 A171
Binding residue
(residue number reindexed from 1)		G121 N122 S147 A168
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K72 S150 S151 N169 A171 A172 G173 A174 I177
Catalytic site (residue number reindexed from 1) K69 S147 S148 N166 A168 A169 G170 A171 I174
Enzyme Commision number 3.5.2.12: 6-aminohexanoate-cyclic-dimer hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0019874 6-aminohexanoate-cyclic-dimer hydrolase activity
Biological Process
GO:0019876 nylon catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3a2q, PDBe:3a2q, PDBj:3a2q
PDBsum3a2q
PubMed19889645
UniProtP13398|NYLA_PAEUR 6-aminohexanoate-cyclic-dimer hydrolase (Gene Name=nylA)

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