Structure of PDB 2ivf Chain A Binding Site BS01

Receptor Information
>2ivf Chain A (length=912) Species: 76114 (Aromatoleum aromaticum EbN1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDIYRKEWKWDKVNWGSHLNICWPQGSCKFYVYVRNGIVWREEQAAQTPA
CNVDYVDYNPLGCQKGSAFNNNLYGDERVKYPLKRVGKRGEGKWKRVSWD
EAAGDIADSIIDSFEAQGSDGFILDAPHVHAGSIAWGAGFRMTYLMDGVS
PDINVDIGDTYMGAFHTFGKMHMGYSADNLLDAELIFMTCSNWSYTYPSS
YHFLSEARYKGAEVVVIAPDFNPTTPAADLHVPVRVGSDAAFWLGLSQVM
IDEKLFDRQFVCEQTDLPLLVRMDTGKFLSAEDVDGGEAKQFYFFDEKAG
SVRKASRGTLKLDFMPALEGTFSARLKNGKTIQVRTVFEGLREHLKDYTP
EKASAKCGVPVSLIRELGRKVAKKRTCSYIGFSSAKSYHGDLMERSLFLA
MALSGNWGKPGTGAFAWAYSDDNMVYLGVMSKPTAQGGMDELHQMAEGFN
KRTLEADPTSTDEMGNIEFMKVVTSAVGLVPPAMWLYYHVGYDQLWNNKA
WTDPALKKSFGAYLDEAKEKGWWTNDHIRPAPDKTPQVYMLLSQNPMRRK
RSGAKMFPDVLFPKLKMIFALETRMSSSAMYADIVLPCAWYYEKHEMTTP
CSGNPFFTFVDRSVAPPGECREEWDAIALILKKVGERAAARGLTEFNDHN
GRKRRYDELYKKFTMDGHLLTNEDCLKEMVDINRAVGVFAKDYTYEKFKK
EGQTRFLSMGTGVSRYAHANEVDVTKPIYPMRWHFDDKKVFPTHTRRAQF
YLDHDWYLEAGESLPTHKDTPMVGGDHPFKITGGHPRVSIHSTHLTNSHL
SRLHRGQPVVHMNSKDAAELGIKDGDMAKLFNDFADCEIMVRTAPNVQPK
QCIVYFWDAHQYKGWKPYDILLIGMPKPLHLAGGYEQFRYYFMNGSPAPV
TDRGVRVSIKKA
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 A Residue 1984 [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)		H82 C86 G90 C92 F94 G126 C127 G130
Binding residue
(residue number reindexed from 1)		H18 C22 G26 C28 F30 G62 C63 G66
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K129 P191 D220 I221 M494
Catalytic site (residue number reindexed from 1) K65 P127 D156 I157 M430
Enzyme Commision number 1.17.99.2: ethylbenzene hydroxylase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:2ivf, PDBe:2ivf, PDBj:2ivf
PDBsum2ivf
PubMed16962969
UniProtQ5P5I0

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