Structure of PDB 5ujo Chain A Binding Site BS02

Receptor Information
>5ujo Chain A (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMA
AAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAA
LQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTAPTLNTAIPGD
PRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLP
TSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDV
LASAARIIAEGL
Ligand information
Ligand IDLSI
InChIInChI=1S/C17H17N2O5S.C5H5.Ru/c1-9-8-25-16-13(15(22)19(16)14(9)17(23)24)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,13,16H,6-8H2,1H3,(H,18,21)(H,23,24);1-5H;/t13-,16-;;/m1../s1
InChIKeyVVYXHQVDQWFSGH-DRUSRECESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(C2SCC(C)=C(C(=O)O)N12)NC(=O)CCC(=O)C%10%13[Ru]84569%12%11(C7C3C4C5C67)C(C9%10)C%11C%12%13
OpenEye OEToolkits 2.0.6CC1=C(N2C(C(C2=O)NC(=O)CCC(=O)C34C5[Ru]3678923(C5C6C74)C4C8C9C2C34)SC1)C(=O)O
CACTVS 3.385[Ru].CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4
OpenEye OEToolkits 2.0.6CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34C5[Ru]3678923(C5C6C74)C4C8C9C2C34)SC1)C(=O)O
CACTVS 3.385[Ru].CC1=C(N2[CH](SC1)[CH](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4
FormulaC22 H22 N2 O5 Ru S
Nameruthenocenyl-7-aminodesacetoxycephalosporanic acid
ChEMBL
DrugBank
ZINC
PDB chain5ujo Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ujo Antibacterial Properties of Metallocenyl-7-ADCA Derivatives and Structure in Complex with CTX-Mbeta-Lactamase.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		I108 A125 Y129
Binding residue
(residue number reindexed from 1)		I82 A99 Y103
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.36,IC50=44uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 A166 K234 S237
Catalytic site (residue number reindexed from 1) S44 K47 S104 A140 K208 S211
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ujo, PDBe:5ujo, PDBj:5ujo
PDBsum5ujo
PubMed29051683
UniProtQ9L5C8

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