Structure of PDB 6aid Chain A Binding Site BS01

Receptor Information
>6aid Chain A (length=261) Species: 53522 (Thermobifida alba) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNT
YGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQL
NAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAI
PLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAY
LELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLS
DVEEYRSTCPF
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 chain6aid Chain A Residue 401 [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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PDB6aid Structural insights into the unique polylactate-degrading mechanism of Thermobifida alba cutinase.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		E213 D243 E292
Binding residue
(residue number reindexed from 1)		E174 D204 E253
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.101: poly(ethylene terephthalate) hydrolase.
3.1.1.74: cutinase.
External links
PDB RCSB:6aid, PDBe:6aid, PDBj:6aid
PDBsum6aid
PubMed30761732
UniProtF7IX06|PETH2_THEAE Cutinase est2 (Gene Name=est2)

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