Structure of PDB 4p1b Chain I Binding Site BS01

Receptor Information
>4p1b Chain I (length=111) Species: 300 (Pseudomonas mendocina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFEKISSLDDIWVGCMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEIL
LSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEYPVEVKGDDIYVS
TKGILPNKAHS
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 chain4p1b Chain I Residue 201 [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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PDB4p1b Structural basis for biomolecular recognition in overlapping binding sites in a diiron enzyme system.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		C45 H47 Q48 I50 C64 A66 H67 W69
Binding residue
(residue number reindexed from 1)		C44 H46 Q47 I49 C63 A65 H66 W68
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion 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:4p1b, PDBe:4p1b, PDBj:4p1b
PDBsum4p1b
PubMed25248368
UniProtQ00458|TMOC_PSEME Toluene-4-monooxygenase system, ferredoxin component (Gene Name=tmoC)

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