Structure of PDB 4c9l Chain A Binding Site BS02

Receptor Information
>4c9l Chain A (length=408) Species: 48935 (Novosphingobium aromaticivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKHRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTP
FTGGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPE
HTPYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTV
FPVRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFF
EYVAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLD
TVVNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYV
VSDMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFA
QGPHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVEN
IPLEWEPQ
Ligand information
Ligand IDCAM
InChIInChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyDSSYKIVIOFKYAU-XCBNKYQSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)[CH]2CC[C]1(C)C(=O)C2
CACTVS 3.341CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
ACDLabs 10.04O=C1CC2CCC1(C)C2(C)C
OpenEye OEToolkits 1.5.0CC1(C2CCC1(C(=O)C2)C)C
OpenEye OEToolkits 1.5.0CC1([C@@H]2CC[C@]1(C(=O)C2)C)C
FormulaC10 H16 O
NameCAMPHOR
ChEMBLCHEMBL504760
DrugBankDB01744
ZINCZINC000000967520
PDB chain4c9l Chain A Residue 1419 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c9l Crystal Structures and Functional Characterization of Wild Type and Active Sites Mutants of Cyp101D1.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		W89 Y98 L252 L255 V303
Binding residue
(residue number reindexed from 1)		W80 Y89 L243 L246 V294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R188 G256 D259 T260 V261 C365 A366 G367 E374 V404
Catalytic site (residue number reindexed from 1) R179 G247 D250 T251 V252 C356 A357 G358 E365 V395
Enzyme Commision number ?
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:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:4c9l, PDBe:4c9l, PDBj:4c9l
PDBsum4c9l
PubMed24261604
UniProtQ2GB12

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