Structure of PDB 4ubs Chain A Binding Site BS02

Receptor Information
>4ubs Chain A (length=393) Species: 227882 (Streptomyces avermitilis MA-4680 = NBRC 14893) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVAFPQDRTCPYDPPTAYDPLREGRPLSRVSLYDGRSVWVVTGHAAARA
LLSDQRLSSDRTLPRFPATTERFEAVRTRRVALLGVDDPEHRTQRRMLVP
SFTLKRAAALRPRIQETVDGLLDAMEAQGPPAELVSAFALPLPSMVICAL
LGVPYADHDFFESQSRRLLRGPGIAEVQDARAQLDDYLYALIDRKRKEPG
DGLLDDLIQEQLNRGTVDRAELVSLATLLLIAGHETTANMISLGTFTLLR
HPEQLAELRAEPGLMPAAVEELLRFLSIADGLLRVATEDIEVAGTTIRAD
EGVVFATSVINRDAAGFAEPDALDWHRSARHHVAFGFGIHQCLGQNLARA
EMEIALGTLFERLPGLRLAAPADEIPFKPGDTIQGMLELPVTW
Ligand information
Ligand IDDIF
InChIInChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyDCOPUUMXTXDBNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
CACTVS 3.341OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
ACDLabs 10.04Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O
FormulaC14 H11 Cl2 N O2
Name2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
DICLOFENAC
ChEMBLCHEMBL139
DrugBankDB00586
ZINCZINC000000001281
PDB chain4ubs Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ubs Structural basis for the 4'-hydroxylation of diclofenac by a microbial cytochrome P450 monooxygenase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R70 L93 T236 L237 I240
Binding residue
(residue number reindexed from 1)		R61 L84 T227 L228 I231
Annotation score1
Binding affinityMOAD: Kd=65uM
Enzymatic activity
Catalytic site (original residue number in PDB) R179 A241 E244 T245 T246 C351 L352 G353 E360 I392
Catalytic site (residue number reindexed from 1) R170 A232 E235 T236 T237 C342 L343 G344 E351 I383
Enzyme Commision number 1.14.15.11: pentalenic acid synthase.
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:0016713 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced iron-sulfur protein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:1901336 lactone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ubs, PDBe:4ubs, PDBj:4ubs
PDBsum4ubs
PubMed25341403
UniProtQ825I8|CYP28_STRAW Pentalenic acid synthase (Gene Name=cyp28)

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