Structure of PDB 6xro Chain A Binding Site BS02

Receptor Information
>6xro Chain A (length=182) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFT
HALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQ
KFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAG
WFDLFGMSMANGAHIAGLAVGLAMAFVDSLNA
Ligand information
Ligand IDB2A
InChIInChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1
InChIKeyMEJXSZPJYPOEIL-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](N)B(O)O
ACDLabs 12.01OB(O)C(N)C
OpenEye OEToolkits 1.7.0B([C@H](C)N)(O)O
OpenEye OEToolkits 1.7.0B(C(C)N)(O)O
CACTVS 3.370C[C@H](N)B(O)O
FormulaC2 H8 B N O2
NameALANINE BORONIC ACID
ChEMBL
DrugBank
ZINC
PDB chain6xro Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xro Designed Parasite-Selective Rhomboid Inhibitors Block Invasion and Clear Blood-Stage Malaria.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G199 S201 G202 A250 H254
Binding residue
(residue number reindexed from 1)		G109 S111 G112 A160 H164
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.105: rhomboid protease.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xro, PDBe:6xro, PDBj:6xro
PDBsum6xro
PubMed32888502
UniProtP09391|GLPG_ECOLI Rhomboid protease GlpG (Gene Name=glpG)

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