Structure of PDB 7lbc Chain B Binding Site BS01

Receptor Information
>7lbc Chain B (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAHLSVVAEDGSAVSATSTINLYFGSKVRSPVSGILFNNEMDDFSSPSIT
NGVPPSPANFIQPGKQPLSSMCPTIMVGQDGQVRMVVGAAGGTQITTATA
LAIIYNLWFGYDVKRAVEEPRLHNQLLPNVTTVERNIDQAVTAALETRHH
HTQIASTFIAVVQAIVRTAGGWAAASDSRKGGEPAGY
Ligand information
Ligand IDXSA
InChIInChI=1S/C6H15BN2O4/c8-3-4-9-5(6(10)11)1-2-7(12)13/h5,9,12-13H,1-4,8H2,(H,10,11)/t5-/m1/s1
InChIKeyKLPDWPAGBCOYKE-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(CCC(C(=O)O)NCCN)(O)O
ACDLabs 12.01C(C(O)=O)(NCCN)CCB(O)O
CACTVS 3.385NCCN[C@H](CCB(O)O)C(O)=O
CACTVS 3.385NCCN[CH](CCB(O)O)C(O)=O
OpenEye OEToolkits 2.0.7B(CC[C@H](C(=O)O)NCCN)(O)O
FormulaC6 H15 B N2 O4
Name(2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid
ChEMBLCHEMBL5220603
DrugBank
ZINC
PDB chain7lbc 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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PDB7lbc Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		T381 T399 N401 D423 S451 S452 G473 G474 I477
Binding residue
(residue number reindexed from 1)		T1 T19 N21 D43 S69 S70 G91 G92 I95
Annotation score1
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:7lbc, PDBe:7lbc, PDBj:7lbc
PDBsum7lbc
PubMed36208545
UniProtP19440|GGT1_HUMAN Glutathione hydrolase 1 proenzyme (Gene Name=GGT1)

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