Structure of PDB 8ukz Chain B Binding Site BS01

Receptor Information
>8ukz Chain B (length=381) Species: 2094022 (Micromonospora sp. MW-13) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IYDPLAPSVIADPYPFYRKLRETNTVHWHEFLDSWVVTGYAECRQVLGDT
TNFGSDFRRIDVEIPDTQLSVQSLDPPEHGAIRHLLVSALHEQPLSTVRQ
QFAAIAAQHLAELSGQPGTVDLVSRFARPVALRTITAFLGVPPPDGAGFE
QWSNAIVRSMDAGIEPARAEPGNQARAELSRLVTHWLAEADERGFVGAAR
RAARAQDVPAAVLANSLRAVLHAGYASVSRLLGGVLARLVRHPELLAGPA
TRDADEALVDELIRLDGPVQADARVCVRDQPVGAQLVRRGDVLVLFIAAA
NRDPAVFPDPDAVRLTRRRGLHLAFGRGAHACLGAGLATLQLREVLGALR
AGGLRLAPAGPAAYEPTATLRGLAELPVSVR
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 chain8ukz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ukz Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V83 H91 R95 G236 S239 P280 D284 R286 A336 F337 H342 C344 G346 L349
Binding residue
(residue number reindexed from 1)		V71 H79 R83 G224 S227 P268 D272 R274 A324 F325 H330 C332 G334 L337
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.-.-
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
PDB RCSB:8ukz, PDBe:8ukz, PDBj:8ukz
PDBsum8ukz
PubMed
UniProtA0A3E2YLT4

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