Structure of PDB 7q04 Chain D Binding Site BS01

Receptor Information
>7q04 Chain D (length=374) Species: 34028 (Comamonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIIQWHGATNTRVPFGIYTDTANADQEQQRIYRGEVWNYLCLESEIPGAG
DFRTTFAGETPIVVVRDADQEIYAFENRCAHRGALIALEKSGRTDSFQCV
YHAWSYNRQGDLTGVAFEKGVKGQGGMPASFCKEEHGPRKLRVAVFCGLV
FGSFSEDVPSIEDYLGPEICERIERVLHKPVEVIGRFTQKLPNNWKLYFE
NVKDSYHASLLQKGGVIVDESGGHHVSYSMIYRLKDPSLLEGFEEFEDGV
TLQILSVFPGFVLQQIQNSIAVRQLLPKSISSSELNWTYLGYADDSAEQR
KVRLKQANLIGPAGFISMEDGAVGGFVQRGIAGAANLDAVIEMGGDHEGS
SEGRATETSVRGFWKAYRKHMGQE
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 chain7q04 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q04 Biochemical and structural characterization of an aromatic ring-hydroxylating dioxygenase for terephthalic acid catabolism.
Resolution2.281 Å
Binding residue
(original residue number in PDB)		C82 H84 R85 C102 Y104 H105 W107
Binding residue
(residue number reindexed from 1)		C79 H81 R82 C99 Y101 H102 W104
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.12.15: terephthalate 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0018628 terephthalate 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0018963 phthalate metabolic process
GO:0044237 cellular metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7q04, PDBe:7q04, PDBj:7q04
PDBsum7q04
PubMed35312352
UniProtQ3C1D5|TPDA2_COMSP Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 (Gene Name=tphA2II)

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