Structure of PDB 1a8t Chain A Binding Site BS03

Receptor Information
>1a8t Chain A (length=230) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAAL
LDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQ
SYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNI
VVWLPTENILFGGCMLKDNQTTSIGNISDADVTAWPKTLDKVKAKFPSAR
YVVPGHGNYGGTELIEHTKQIVNQYIESTS
Ligand information
Ligand ID061
InChIInChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)
InChIKeyUNVNHFHIKCWHHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O
CACTVS 3.341CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
ACDLabs 10.04O=C1c5cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC
FormulaC26 H24 N6 O2
Name2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE;
L-159,061
ChEMBLCHEMBL26514
DrugBank
ZINCZINC000028757207
PDB chain1a8t Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a8t Antibiotic sensitization using biphenyl tetrazoles as potent inhibitors of Bacteroides fragilis metallo-beta-lactamase.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		I29 W32 V35 H145 C164 D168 N176 H206 G207
Binding residue
(residue number reindexed from 1)		I29 W32 V35 H145 C164 D168 N176 H206 G207
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,Ki=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) H82 H84 D86 H145 C164 K167 N176 H206
Catalytic site (residue number reindexed from 1) H82 H84 D86 H145 C164 K167 N176 H206
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1a8t, PDBe:1a8t, PDBj:1a8t
PDBsum1a8t
PubMed9545432
UniProtP25910|BLAB_BACFG Metallo-beta-lactamase type 2 (Gene Name=ccrA)

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