Structure of PDB 2ivf Chain C Binding Site BS01

Receptor Information
>2ivf Chain C (length=214) Species: 76114 (Aromatoleum aromaticum EbN1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAKRVPGGKELLLDLDAPIWAGAESTTFEMFPTPLVMVKEVSPFLALSE
GHGVIKRLDVAALHNGSMIALRLKWASEKHDKIVDLNSFVDGVGAMFPVA
RGAQAVTMGATGRPVNAWYWKANANEPMEIVAEGFSAVRRMKDKAGSDLK
AVAQHRNGEWNVILCRSMATGDGLAKLQAGGSSKIAFAVWSGGNAERSGR
KSYSGEFVDFEILK
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 chain2ivf Chain C Residue 1217 [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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PDB2ivf Crystal Structure of Ethylbenzene Dehydrogenase from Aromatoleum Aromaticum
Resolution1.88 Å
Binding residue
(original residue number in PDB)		T34 P35 A105 M108 Y119 F135 V138 R140 F187 A188 W190 S198 G199 K201 Y203
Binding residue
(residue number reindexed from 1)		T34 P35 A105 M108 Y119 F135 V138 R140 F187 A188 W190 S198 G199 K201 Y203
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.99.2: ethylbenzene hydroxylase.
Gene Ontology
Molecular Function
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2ivf, PDBe:2ivf, PDBj:2ivf
PDBsum2ivf
PubMed16962969
UniProtQ5P5I2

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