Structure of PDB 1krh Chain B Binding Site BS01

Receptor Information
>1krh Chain B (length=337) Species: 472 (Acinetobacter sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNHQVALQFEDGVTRFICIAQGETLSDAAYRQQINIPMDCREGECGTCRA
FCESGNYDMPEDNYIEDALTPEEAQQGYVLACQCRPTSDAVFQIQASSEV
CKTKIHHFEGTLARVENLSDSTITFDIQLDDGQPDIHFLAGQYVNVTLPG
TTETRSYSFSSQPGNRLTGFVVRNVPQGKMSEYLSVQAKAGDKMSFTGPF
GSFYLRDVKRPVLMLAGGTGIAPFLSMLQVLEQKGSEHPVRLVFGVTQDC
DLVALEQLDALQQKLPWFEYRTVVAHAESQHERKGYVTGHIEYDWLNGGE
VDVYLCGPVPMVEAVRSWLDTQGIQPANFLFEKFSAN
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1krh Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1krh X-ray crystal structure of benzoate 1,2-dioxygenase reductase from Acinetobacter sp. strain ADP1.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		M39 D40 C41 R42 G44 C46 G47 C49 C83
Binding residue
(residue number reindexed from 1)		M38 D39 C40 R41 G43 C45 G46 C48 C82
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C307
Catalytic site (residue number reindexed from 1) C306
Enzyme Commision number 1.18.1.3: ferredoxin--NAD(+) reductase.
Gene Ontology
Molecular Function
GO:0008860 ferredoxin-NAD+ reductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0009056 catabolic process
GO:0042203 toluene catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1krh, PDBe:1krh, PDBj:1krh
PDBsum1krh
PubMed12051836
UniProtP07771|BENC_ACIAD Benzoate 1,2-dioxygenase electron transfer component (Gene Name=benC)

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