Structure of PDB 7ld9 Chain B Binding Site BS01

Receptor Information
>7ld9 Chain B (length=189) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAHLSVVAEDGSAVSATSTINLYFGSKVRSPVSGILFNNEMDDFSSPSIT
NEFGVPPSPANFIQPGKQPLSSMCPTIMVGQDGQVRMVVGAAGGTQITTA
TALAIIYNLWFGYDVKRAVEEPRLHNQLLPNVTTVERNIDQAVTAALETR
HHHTQIASTFIAVVQAIVRTAGGWAAASDSRKGGEPAGY
Ligand information
Ligand IDXUJ
InChIInChI=1S/C4H10BNO4/c6-3(4(7)8)1-2-5(9)10/h3,9-10H,1-2,6H2,(H,7,8)/t3-/m1/s1
InChIKeyKSYFGBKMRXVJSG-GSVOUGTGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01B(O)(CCC(C(O)=O)N)O
OpenEye OEToolkits 2.0.7B(CCC(C(=O)O)N)(O)O
CACTVS 3.385N[CH](CCB(O)O)C(O)=O
CACTVS 3.385N[C@H](CCB(O)O)C(O)=O
OpenEye OEToolkits 2.0.7B(CC[C@H](C(=O)O)N)(O)O
FormulaC4 H10 B N O4
Name(2R)-2-amino-4-boronobutanoic acid
ChEMBLCHEMBL5222977
DrugBank
ZINCZINC000170021860
PDB chain7ld9 Chain B Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ld9 Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		T381 T399 N401 D423 S451 S452 G473 G474
Binding residue
(residue number reindexed from 1)		T1 T19 N21 D43 S71 S72 G93 G94
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.2.2: gamma-glutamyltransferase.
3.4.19.13: glutathione gamma-glutamate hydrolase.
3.4.19.14: leukotriene-C4 hydrolase.
Gene Ontology
Molecular Function
GO:0036374 glutathione hydrolase activity
Biological Process
GO:0006751 glutathione catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7ld9, PDBe:7ld9, PDBj:7ld9
PDBsum7ld9
PubMed36208545
UniProtP19440|GGT1_HUMAN Glutathione hydrolase 1 proenzyme (Gene Name=GGT1)

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