Structure of PDB 4c9k Chain B Binding Site BS03

Receptor Information
>4c9k Chain B (length=407) Species: 48935 (Novosphingobium aromaticivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTPF
TGGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPEH
TPYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTVF
PVRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFFE
YVAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLDT
VVNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYVV
SDMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFAQ
GPHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVENI
PLEWEPQ
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 chain4c9k Chain B Residue 424 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c9k Crystal Structures and Functional Characterization of Wild-Type Cyp101D1 and its Active Site Mutants.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		W89 L252 L255 V303
Binding residue
(residue number reindexed from 1)		W79 L242 L245 V293
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) R178 G246 D249 T250 V251 C355 A356 G357 E364 V394
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

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4c9k, PDBe:4c9k, PDBj:4c9k
PDBsum4c9k
PubMed24261604
UniProtQ2GB12

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