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Structure of PDB 6bld Chain A Binding Site BS02

Receptor Information
>6bld Chain A (length=414) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASVRPYDTIDLSSRAFWASSASQRESSFSELRAERPVSWHPPVEDALIQD
PNDPGFWAVTRRADIVAVSRTNEVFLSGNGVLFENVPAELLEASQSFLAM
DPPRHTKLRKLVSAAFTPRQVRRIEDSIKINAKGIVDELRMAGGGVDFVE
HCAKELPIRTLSDMVGIPEADRERVAHAADALVSWADPRYLNGREPLAVL
FENQMYLHQVAASLAAERRDRPGDDLFSALVNAEVDGDRLADADVAAFFV
LLAVAGNDTTRQTISHGLKALTDFPSQKAWLLADFDTRIGTAVEELVRWA
TPVMTFRRTAAADFELGGQLIRAGEKVVMFYASGNWDEDAFCHPERLDLS
RSPNPHVGFGGGGVHFCLGAHLARAQLRAIFGELLVQLPDIQAGDPVYVP
GNFVHAIRSMPCTF
Ligand information
Ligand IDDXJ
InChIInChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChIKeyJXJIQCXXJGRKRJ-KOOBJXAQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/C=C/C(=O)C)/C)C
ACDLabs 12.01[C@H](=CC(C)=O)\C=C(\CC\C=C(\C)C)C
OpenEye OEToolkits 2.0.6CC(=CCCC(=CC=CC(=O)C)C)C
CACTVS 3.385CC(C)=CCCC(C)=CC=CC(C)=O
CACTVS 3.385CC(C)=CCC\C(C)=C\C=C\C(C)=O
FormulaC13 H20 O
Name(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one;
Pseudoionone
ChEMBLCHEMBL4469540
DrugBank
ZINCZINC000002101359
PDB chain6bld Chain A 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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PDB6bld Structural and functional characterisation of the cytochrome P450 enzyme CYP268A2 from
Resolution1.997 Å
Binding residue
(original residue number in PDB)		S99 Q100 L187 Q209 A260 F311
Binding residue
(residue number reindexed from 1)		S94 Q95 L182 Q204 A255 F306
Annotation score1
Binding affinityMOAD: Kd=3.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) S189 D263 T264 C372 L373 G374
Catalytic site (residue number reindexed from 1) S184 D258 T259 C367 L368 G369
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

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Molecular Function
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Biological Process
External links

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