Structure of PDB 8d12 Chain A Binding Site BS02

Receptor Information
>8d12 Chain A (length=188) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK
Ligand information
Ligand IDQ3F
InChIInChI=1S/C4H7N3/c1-7-3-4(5)2-6-7/h2-3H,5H2,1H3
InChIKeyLBGSWBJURUFGLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1cn(C)nc1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)N
CACTVS 3.385Cn1cc(N)cn1
FormulaC4 H7 N3
Name1-methyl-1H-pyrazol-4-amine
ChEMBL
DrugBank
ZINCZINC000002552486
PDB chain8d12 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8d12 Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G149 P151
Binding residue
(residue number reindexed from 1)		G149 P151
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003756 protein disulfide isomerase activity
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0015036 disulfide oxidoreductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0071236 cellular response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8d12, PDBe:8d12, PDBj:8d12
PDBsum8d12
PubMed36760747
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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