Structure of PDB 6qg9 Chain I Binding Site BS01

Receptor Information
>6qg9 Chain I (length=559) Species: 1547922 (Piscinibacter sakaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLASRAACEALKDGDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEV
SGAIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSI
GGGQIASALSRNFATIATDGGHDNAVNDNPDALGTVAFGLDPQARLDMGY
NSYDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDG
IVAGAPGYQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHL
LSQAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAK
TADCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGW
RSWWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFD
FDIDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAA
FSALDTADYYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPL
VAWVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTE
ANFACAAPP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6qg9 Chain I Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qg9 Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D304 D307 L309 D311 I313
Binding residue
(residue number reindexed from 1)		D260 D263 L265 D267 I269
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.102: mono(ethylene terephthalate) hydrolase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0042178 xenobiotic catabolic process
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qg9, PDBe:6qg9, PDBj:6qg9
PDBsum6qg9
PubMed30979881
UniProtA0A0K8P8E7|MHETH_PISS1 Mono(2-hydroxyethyl) terephthalate hydrolase (Gene Name=ISF6_0224)

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