Structure of PDB 1as4 Chain B Binding Site BS01

Receptor Information
>1as4 Chain B (length=33) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTIVRFNRPFLMIIVPTDTQNIFFMSKVTNPKQ
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain1as4 Chain B Residue 600 [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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PDB1as4 Engineering an anion-binding cavity in antichymotrypsin modulates the "spring-loaded" serpin-protease interaction.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M372 I374 F384 M385 S386
Binding residue
(residue number reindexed from 1)		M12 I14 F24 M25 S26
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1as4, PDBe:1as4, PDBj:1as4
PDBsum1as4
PubMed9521649
UniProtP01011|AACT_HUMAN Alpha-1-antichymotrypsin (Gene Name=SERPINA3)

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