Structure of PDB 8am6 Chain BaB Binding Site BS02

Receptor Information
>8am6 Chain BaB (length=535) Species: 596154 (Alicycliphilus denitrificans K601) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFSAEYDIVVVGSGCAGLTSALFSRWHGNSVVVLEKAAALGGTTFKSAFW
YWVPNNVPMRAAGIADPKPDFLKYVARVTRPQFYDPEHPTLGLTQWEYDM
CEAIYDSASPAAELLAQKGALPYRHVPFATDFFSELPEDKAKSGRVLTPK
DGSPSMANGGQVAIRTLSTAARRDGIAFKTGHRVQRVILNSKGEAIGIEA
LKDDNSVVRIRARKAVIFGSGGFTHDPELRSNFLNVPVYGGCAAFTNEGD
LVRITSSLGVQLRNMNHAWLCPVTFEKAIGRDGSMSGMFSVAGDSMIFVD
KRGKRVVNEKLNYNELCQKLFEWDGAKVEYPNLVLISIWDQRSQDHSASN
DYGSAIVPPGADDRHVIKSDTLDGLSQQISLRLKKYAGQIGHMELSSDFN
ANLRESILRFNGFASTGKDEDFHRGERASDVLFNGSTKKEPDQKNPTMWP
ISSVGPYYAALVGGGTLDTKGGPKTNTHGQILDIHDKPIRGLYGVGNCVA
SASSGAYWAGGATLGPMIAFAYRAANAAHGEPKRT
Ligand information
Ligand IDA2Q
InChIInChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
InChIKeyFWFSEYBSWVRWGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC=CC(=O)C1
CACTVS 3.385O=C1CCCC=C1
ACDLabs 12.01O=C1C=CCCC1
FormulaC6 H8 O
Namecyclohex-2-en-1-one;
cyclohex-2-enone
ChEMBLCHEMBL1439332
DrugBank
ZINCZINC000100004096
PDB chain8am6 Chain BaB Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8am6 Rational design of cyclohexanone dehydrogenase for enhanced alpha, beta-desaturation and substrate specificity of cyclic ketones
Resolution1.33 Å
Binding residue
(original residue number in PDB)		W113 F352 Y376 Y570 G573
Binding residue
(residue number reindexed from 1)		W50 F289 Y313 Y507 G510
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links