Structure of PDB 5fa7 Chain A Binding Site BS01

Receptor Information
>5fa7 Chain A (length=260) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMA
AAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVNGTMSLAELSAAA
LQYSDNVAMNKLIAHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGD
PRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLP
ASWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDV
LASAAKIVTD
Ligand information
Ligand ID5VR
InChIInChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
InChIKeyXVXACCGCTLPGSZ-SFYZADRCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 2.0.4CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.4CC(=O)NNC(=O)C1CCC(CN1C=O)NOS(=O)(=O)O
CACTVS 3.385CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
FormulaC9 H16 N4 O7 S
Name[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
ChEMBL
DrugBank
ZINCZINC000263621240
PDB chain5fa7 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fa7 Structural and Kinetic Characterization of Diazabicyclooctanes as Dual Inhibitors of Both Serine-beta-Lactamases and Penicillin-Binding Proteins.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		S70 N104 S130 N132 N170 T235 G236 S237
Binding residue
(residue number reindexed from 1)		S44 N78 S104 N106 N144 T209 G210 S211
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,Kd=0.004uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S44 K47 S104 E140 K208 S211
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase 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:5fa7, PDBe:5fa7, PDBj:5fa7
PDBsum5fa7
PubMed26731698
UniProtQ9EXV5

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