Structure of PDB 5chj Chain A Binding Site BS01

Receptor Information
>5chj Chain A (length=356) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APLTATVDGIIQPMLKAYRIPGMAVAVLKDGKAHYFNYGVANRESGQRVS
EQTLFEIGSVSKTLTATLGAYAAVKGGFELDDKVSQHAPWLKGSAFDGVT
MAELATYSAGGLPLQFPDEVDSNDKMQTYYRSWSPVYPAGTHRQYSNPSI
GLFGHLAANSLGQPFEQLMSQTLLPKLGLHHTYIQVPESAMANYAYGYSK
EDKPIRATPGVLAAEAYGIKTGSADLLKFVEANMGYQGDAALKSAIALTH
TGFHSVGEMTQGLGWESYDYPVTEQVLLAGNSPAVSFQANPVTRFAVPKA
MGEQRLYNKTGSTGGFGAYVAFVPARGIAIVMLANRNYPIEARVKAAHAI
LSQLAE
Ligand information
Ligand IDSM2
InChIInChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyHQLQTGGLHBYZSA-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 1.5.0B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.341OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
ACDLabs 10.04O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
OpenEye OEToolkits 1.5.0B(C(c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
FormulaC14 H14 B N O5 S
Name(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
ChEMBLCHEMBL257468
DrugBankDB08551
ZINC
PDB chain5chj Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5chj Structures of FOX-4 Cephamycinase in Complex with Transition-State Analog Inhibitors.
Resolution1.358 Å
Binding residue
(original residue number in PDB)		S64 Q120 Y150 N152 Y222 G316 S317 T318 G319
Binding residue
(residue number reindexed from 1)		S59 Q115 Y145 N147 Y217 G311 S312 T313 G314
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E271 K314 S317
Catalytic site (residue number reindexed from 1) S59 K62 Y145 E266 K309 S312
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:5chj, PDBe:5chj, PDBj:5chj
PDBsum5chj
PubMed32349291
UniProtQ9L387

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