Structure of PDB 7q05 Chain E Binding Site BS02

Receptor Information
>7q05 Chain E (length=409) Species: 34028 (Comamonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESIIQWHGATNTRVPFGIYTDTANADQEQQRIYRGEVWNYLCLESEIPGA
GDFRTTFAGETPIVVVRDADQEIYAFENRCAHRGALIALEKSGRTDSFQC
VYHAWSYNRQGDLTGVAFEKGVKGQGGMPASFCKEEHGPRKLRVAVFCGL
VFGSFSEDVPSIEDYLGPEICERIERVLHKPVEVIGRFTQKLPNNWKLYF
ENVKDSYHASLLHMFFTTFELNRLSQKGGVIVDESGGHHVSYSMIDRGAK
DRLKDPSLLEGFEEFEDGVTLQILSVFPGFVLQQIQNSIAVRQLLPKSIS
SSELNWTYLGYADDSAEQRKVRLKQANLIGPAGFISMEDGAVGGFVQRGI
AGAANLDAVIEMGGDHEGSSEGRATETSVRGFWKAYRKHMGQEMQAENLY
FQGHHHHHH
Ligand information
Ligand IDUB7
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyKKEYFWRCBNTPAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)C(O)=O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)C(O)=O
FormulaC8 H6 O4
Nameterephthalic acid;
benzene-1,4-dicarboxylic acid
ChEMBLCHEMBL1374420
DrugBank
ZINCZINC000012358714
PDB chain7q05 Chain E Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q05 Biochemical and structural characterization of an aromatic ring-hydroxylating dioxygenase for terephthalic acid catabolism.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		V205 A211 S243 L288 I290 R309 D356
Binding residue
(residue number reindexed from 1)		V203 A209 S241 L271 I273 R292 D339
Annotation score5
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:7q05, PDBe:7q05, PDBj:7q05
PDBsum7q05
PubMed35312352
UniProtQ3C1D5|TPDA2_COMSP Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 (Gene Name=tphA2II)

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