Structure of PDB 3mgx Chain B Binding Site BS01

Receptor Information
>3mgx Chain B (length=391) Species: 208443 (Amycolatopsis balhimycina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVDLGNPDLYTTLERHARWRELAAEDAMVWSDPGSSPSGFWSVFSHRACA
AVLAPSAPLTSEYGMMIGFDRDHPDNSGGRMMVVSEHEQHRKLRKLVGPL
LSRAAARKLAERVRIEVGDVLGRVLDGEVCDAATAIGPRIPAAVVCEILG
VPAEDEDMLIDLTNHAFGGEDELFDGMTPRQAHTEILVYFDELITARRKE
PGDDLVSTLVTDDDLTIDDVLLNCDNVLIGGNETTRHAITGAVHALATVP
GLLTALRDGSADVDTVVEEVLRWTSPAMHVLRVTTADVTINGRDLPSGTP
VVAWLPAANRDPAEFDDPDTFLPGRKPNRHITFGHGMHHCLGSALARIEL
SVVLRVLAERVSRVDLEREPAWLRAIVVQGYRELPVRFTGR
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 chain3mgx Chain B Residue 397 [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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PDB3mgx Structural characterization of oxyd, a cytochrome p450 involved in {beta}-hydroxytyrosine formation in vancomycin biosynthesis
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M70 M87 V88 H95 R99 G235 G236 T239 T240 V285 R287 T337 F338 H343 C345 G347 A351
Binding residue
(residue number reindexed from 1)		M65 M82 V83 H90 R94 G230 G231 T234 T235 V280 R282 T332 F333 H338 C340 G342 A346
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G173 G235 E238 T239 T240 C345 L346 G347 E354 V383
Catalytic site (residue number reindexed from 1) G168 G230 E233 T234 T235 C340 L341 G342 E349 V378
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
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:0016787 hydrolase activity
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3mgx, PDBe:3mgx, PDBj:3mgx
PDBsum3mgx
PubMed20519494
UniProtQ939Y1

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