Structure of PDB 5zyb Chain A Binding Site BS01

Receptor Information
>5zyb Chain A (length=349) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLRPVVDASIQPLLKEHRIPGMAVAVLKDGKAHYFNYGVANRESGASVS
EQTLFEIGSVSKTLTATLGAYAVVKGAMQLDDKASRHAPWLKGSVFDSIT
MGELATYSAGGLPLQFPEEVDSSEKMRAYYRQWAPVYSPGSHRQYSNPSI
GLFGHLAASSLKQPFAQLMEQTLLPGLGMHHTYVNVPKQAMASYAYGYSK
EDKPIRVNPGMLADEAYGIKTSSADLLAFVKANIGGVDDKALQQAISLTH
KGHYSVGGMTQGLGWESYAYPVTEQTLLAGNSAKVILEANPTAAPRQVLF
NKTGSSNGFGAYVAFVPARGIGIVMLANRNYPIPARVKAAHAILAQLAG
Ligand information
Ligand IDZXM
InChIInChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
InChIKeyZXGRTNOGXAKRBS-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2B(C(Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
ACDLabs 12.01O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
OpenEye OEToolkits 1.9.2B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[CH](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
FormulaC11 H13 B N4 O5 S
Name1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
ChEMBLCHEMBL3586553
DrugBank
ZINCZINC000207098125
PDB chain5zyb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zyb Crystal structure of MOX-1 complexed with a boronic acid transition state inhibitor S02030
Resolution2.13 Å
Binding residue
(original residue number in PDB)		S65 Q121 Y151 Y223 G314 S315
Binding residue
(residue number reindexed from 1)		S59 Q115 Y145 Y217 G304 S305
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S65 K68 Y151 E272 K312 S315
Catalytic site (residue number reindexed from 1) S59 K62 Y145 E266 K302 S305
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zyb, PDBe:5zyb, PDBj:5zyb
PDBsum5zyb
PubMed
UniProtQ51578

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