Structure of PDB 2ivf Chain B Binding Site BS02

Receptor Information
>2ivf Chain B (length=337) Species: 76114 (Aromatoleum aromaticum EbN1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQLVTVIDLNKCLGCQTCTVACKNIWTKRPGTEHMRWNNVTTYPGKGYP
RDYERKGGGFLRGEPQPGVLPTLIDSGDDFQFNHKEVFYEGKGQTVHFHP
TSKSTGKDPAWGYNWDEDQGGGKWPNPFFFYLARMCNHCTNPACLAACPT
GAIYKREDNGIVLVDQERCKGHRHCVEACPYKAIYFNPVSQTSEKCILCY
PRIEKGIANACNRQCPGRVRAFGYLDDTTSHVHKLVKKWKVALPLHAEYG
TGPNIYYVPPMGARGFGEDGEITDKTRIPLDVLEGLFGPEVKRVLAVLHT
ERENMRAGRGSELMDLLISKKWSDRFGGFTNDPLTQS
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain2ivf Chain B Residue 1357 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ivf Crystal Structure of Ethylbenzene Dehydrogenase from Aromatoleum Aromaticum
Resolution1.88 Å
Binding residue
(original residue number in PDB)		C151 N152 H153 C154 P157 C159 V177 C194 A198 I199 K210
Binding residue
(residue number reindexed from 1)		C136 N137 H138 C139 P142 C144 V162 C179 A183 I184 K195
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.99.2: ethylbenzene hydroxylase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ivf, PDBe:2ivf, PDBj:2ivf
PDBsum2ivf
PubMed16962969
UniProtQ5P5I1

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