Structure of PDB 4l6g Chain B Binding Site BS02

Receptor Information
>4l6g Chain B (length=397) Species: 57706 (Citrobacter braakii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSLFTTADHYHTPLGPDGTPHAFFEALRDEAETTPIGWSEAYGGHWVVAG
YKEIQAVIQNTKAFSNKGVTFPRFETGEFELMMAGQDDPVHKKYRQLVAK
PFSPEATDLFTEQLRQSTNDLIDARIELGEGDAATWLANEIPARLTAILL
GLPPEDGDTYRRWVWAITHVENPEEGAEIFAELVAHARTLIAERRTNPGN
DIMSRVIMSKIDGESLSEDDLIGFFTILLLGGIDNTARFLSSVFWRLAWD
IELRRRLIAHPELIPNAVDELLRFYGPAMVGRLVTQEVTVGDITMKPGQT
AMLWFPIASRDRSAFDSPDNIVIERTPNRHLSLGHGIHRCLGAHLIRVEA
RVAITEFLKRIPEFSLDPNKECEWLMGQVAGMLHVPIIFPKGKRLSE
Ligand information
Ligand IDCNL
InChIInChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
InChIKeyWEEGYLXZBRQIMU-WAAGHKOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C2CCC(O1)(CC2)C)C
CACTVS 3.341CC12CCC(CC1)C(C)(C)O2
ACDLabs 10.04O2C1(CCC(CC1)C2(C)C)C
FormulaC10 H18 O
Name1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE;
1,8-CINEOLE
ChEMBLCHEMBL1231862
DrugBankDB03852
ZINC
PDB chain4l6g Chain B Residue 502 [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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PDB4l6g P450cin active site water: implications for substrate binding and solvent accessibility.
Resolution1.371 Å
Binding residue
(original residue number in PDB)		G238 N242
Binding residue
(residue number reindexed from 1)		G231 N235
Annotation score5
Binding affinityMOAD: Kd=161uM
Enzymatic activity
Catalytic site (original residue number in PDB) H176 G238 D241 N242 T243 C347 L348 G349 E356 V386
Catalytic site (residue number reindexed from 1) H169 G231 D234 N235 T236 C340 L341 G342 E349 V379
Enzyme Commision number 1.14.14.133: 1,8-cineole 2-endo-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0046232 carbazole catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4l6g, PDBe:4l6g, PDBj:4l6g
PDBsum4l6g
PubMed23829586
UniProtQ8VQF6|CINA_CITBR 1,8-cineole 2-endo-monooxygenase (Gene Name=cinA)

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