Structure of PDB 4ubs Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain4ubs Chain A Residue 501 [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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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)		L92 L93 H100 R104 L238 A241 G242 T245 M249 R293 A343 F344 H349 C351 L352 G353 A357 M361
Binding residue
(residue number reindexed from 1)		L83 L84 H91 R95 L229 A232 G233 T236 M240 R284 A334 F335 H340 C342 L343 G344 A348 M352
Annotation score1
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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