Structure of PDB 3oft Chain B Binding Site BS01

Receptor Information
>3oft Chain B (length=393) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIPAHVPADRVVDFDIFNPPGVEQDYFAAWKTLLDGPGLVWSTANGGHWI
AARGDVVRELWGDAERLSSQCLAVTPGLGKVMQFIPLQQDGAEHKAFRTP
VMKGLASRFVVALEPKVQAVARKLMESLRPRGSCDFVSDFAEILPLNIFL
TLIDVPLEDRPRLRQLGVQLTRSMTVEQLKQAADDYLWPFIEKRMAQPGD
DLFSRILSEPVGGRPWTVDEARRMCRNLLFGGLDTVAAMIGMVALHLARH
PEDQRLLRERPDLIPAAADELMRRYPTVAVSRNAVADVDADGVTIRKGDL
VYLPSVLHNLDPASFEAPEEVRFDRGLAPIRHTTMGVGAHRCVGAGLARM
EVIVFLREWLGGMPEFALAPDKAVTMKGGNVGACTALPLVWRA
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 chain3oft Chain B Residue 417 [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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PDB3oft Structural Analysis of CYP101C1 from Novosphingobium aromaticivorans DSM12444.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W61 P86 L87 H94 R98 N230 G234 G235 T238 V283 R285 T337 M338 G339 H343 C345 V346
Binding residue
(residue number reindexed from 1)		W61 P86 L87 H94 R98 N227 G231 G232 T235 V280 R282 T334 M335 G336 H340 C342 V343
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R172 G234 D237 T238 V239 C345 V346 G347 E354 V384
Catalytic site (residue number reindexed from 1) R172 G231 D234 T235 V236 C342 V343 G344 E351 V381
Enzyme Commision number ?
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:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3oft, PDBe:3oft, PDBj:3oft
PDBsum3oft
PubMed21154803
UniProtQ2G637

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