Structure of PDB 3vwp Chain A Binding Site BS01

Receptor Information

>3vwp Chain A (length=384) Species: 37931 (Paenarthrobacter ureafaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STGQHPARYPGAAAGEPTLDSWQEPPHNRWAFAHLGEMVPSAAVSRRPGH
ALARLGAIAAQLPDLEQRLEQTYTDAFLVLRGTEVVAEYYRAGFAPDDRH
LLMAVSKSLCGTVVGALVDEGRIDPAQPVTEYVPELAGSVYDGPSVLQVL
DMQISIDYNEDYVDPASEVQTHDRSAGWSTRRHGDPADTYEFLTTLRGDG
STGEFQYCSANTDVLAWIVERVTGLRYVEALSTYLWAKLDADRDATITVD
TTGFGFANGGVSCTARDLARVGRMMLDGGVAPGGRVVSEDWVRRVLAGGS
HEAMTDKGFTNTFPDGSYTRQWWCTGNERGNVSGIGIHGQNLWLDPLTDS
VIVKLSSWPDPYTEHWHRLQNGILLDVSRALDAV

Ligand information

Ligand ID

ACA

InChI

InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

InChIKey

SLXKOJJOQWFEFD-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)CCCCCN
OpenEye OEToolkits 1.5.0	C(CCC(=O)O)CCN
CACTVS 3.341	NCCCCCC(O)=O

Formula

C6 H13 N O2

Name

6-AMINOHEXANOIC ACID;
AMINOCAPROIC ACID

PDB chain

3vwp Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3vwp Structural, kinetic and theoretical analyses of hydrolase mutants altering in the directionality and equilibrium point of reversible amide-synthetic/hydrolytic reaction
Resolution	1.55 Å
Binding residue (original residue number in PDB)	A112 D181 W186 Y215 G344 I345
Binding residue (residue number reindexed from 1)	A104 D173 W178 Y207 G336 I337
Annotation score	5

Enzymatic activity

Enzyme Commision number

3.5.1.46: 6-aminohexanoate-oligomer exohydrolase.

External links

PDB	RCSB:3vwp, PDBe:3vwp, PDBj:3vwp
PDBsum	3vwp
PubMed
UniProt	P07061; P07062\|NYLB2_PAEUR 6-aminohexanoate-dimer hydrolase (Gene Name=nylB')

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