Structure of PDB 6jtt Chain C Binding Site BS01

Receptor Information
>6jtt Chain C (length=557) Species: 1547922 (Piscinibacter sakaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLASRAACEALKDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVSG
AIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIGG
GQIASALSRNFATIATDGGHDNAVNDNPDALGTVAFGLDPQARLDMGYNS
YDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGIV
AGAPGYQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLLS
QAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKTA
DCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWRS
WWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDFD
IDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAFS
ALDTADYYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLVA
WVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEAN
FACAAPP
Ligand information
Ligand IDC9C
InChIInChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyBCBHDSLDGBIFIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)O)C(=O)OCCO
CACTVS 3.385OCCOC(=O)c1ccc(cc1)C(O)=O
FormulaC10 H10 O5
Name4-(2-hydroxyethyloxycarbonyl)benzoic acid;
monohydroxyethyl terephthalate
ChEMBL
DrugBank
ZINCZINC000004979133
PDB chain6jtt Chain C Residue 701 [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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PDB6jtt Decomposition of PET film by MHETase using Exo-PETase function
Resolution2.51 Å
Binding residue
(original residue number in PDB)		G132 S225 E226 L254 A257 G258 W397 F415 S416 F424 F495 H528
Binding residue
(residue number reindexed from 1)		G86 S179 E180 L208 A211 G212 W351 F369 S370 F378 F449 H482
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.1.102: mono(ethylene terephthalate) hydrolase.
External links
PDB RCSB:6jtt, PDBe:6jtt, PDBj:6jtt
PDBsum6jtt
PubMed
UniProtA0A0K8P8E7|MHETH_PISS1 Mono(2-hydroxyethyl) terephthalate hydrolase (Gene Name=ISF6_0224)

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