Structure of PDB 8u2m Chain B Binding Site BS02

Receptor Information
>8u2m Chain B (length=382) Species: 2094022 (Micromonospora sp. MW-13) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIYDPLAPSVIADPYPFYRKLRETNTVHWHEFLDSWVVTGYAECRQVLGD
TTNFGSDFRRIDVEIPDTQLSVQSLDPPEHGAIRHLLVSALHEQPLSTVR
QQFAAIAAQHLAELSGQPGTVDLVSRFARPVALRTITAFLGVPPPDGAGF
EQWSNAIVRSMDAGIEPARAEPGNQARAELSRLVTHWLAEADERGFVGAA
RRAARAQDVPAAVLANSLRAVLHAGYESVSRLLGGVLARLVRHPELLAGP
ATRDADEALVDELIRLDGPVQADARVCVRDQPVGAQLVRRGDVLVLFIAA
ANRDPAVFPDPDAVRLTRRRGLHLAFGRGAHACLGAGLATLQLREVLGAL
RAGGLRLAPAGPAAYEPTATLRGLAELPVSVR
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 chain8u2m Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u2m Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Resolution1.79 Å
Binding residue
(original residue number in PDB)		V83 H91 R95 G236 S239 V240 D284 R286 A336 F337 H342 C344 A350
Binding residue
(residue number reindexed from 1)		V72 H80 R84 G225 S228 V229 D273 R275 A325 F326 H331 C333 A339
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:8u2m, PDBe:8u2m, PDBj:8u2m
PDBsum8u2m
PubMed
UniProtA0A3E2YLT4

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