Structure of PDB 7luh Chain A Binding Site BS01

Receptor Information
>7luh Chain A (length=191) Species: 272560 (Burkholderia pseudomallei K96243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPSAPVAGKDFEVMKSPQPVSAPAGKVEVIEFFWYGCPHCYEFEPTIEAW
VKKQGDKIAFKRVPVAFRDDFVPHSKLFYALAALGVSEKVTPAVFNAIHK
EKNYLLTPQAQADFLATQGVDKKKFLDAYNSFSVQGQVKQSAELLKNYNI
DGVPTIVVQGKYKTGPAYTNSLEGTAQVLDFLVKQVQDKKL
Ligand information
Ligand IDYCS
InChIInChI=1S/C9H10BrNO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H2,11,12)/t6-/m1/s1
InChIKeyGBEDJWZQBGSKBM-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Oc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N)Oc1ccc(cc1)Br
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N)Oc1ccc(cc1)Br
CACTVS 3.385C[C@@H](Oc1ccc(Br)cc1)C(N)=O
FormulaC9 H10 Br N O2
Name(2~{R})-2-(4-bromanylphenoxy)propanamide
ChEMBL
DrugBank
ZINCZINC000000616098
PDB chain7luh Chain A Residue 201 [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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PDB7luh Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		G42 I104 Y110
Binding residue
(residue number reindexed from 1)		G36 I98 Y104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7luh, PDBe:7luh, PDBj:7luh
PDBsum7luh
PubMed34981764
UniProtQ63Y08

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