Structure of PDB 6sp7 Chain E Binding Site BS03

Receptor Information
>6sp7 Chain E (length=230) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
Ligand information
Ligand IDK9B
InChIInChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1
InChIKeyBZPCNLIYJBPHQK-NOLJZWGESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O
CACTVS 3.385NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O
FormulaC19 H29 B N3 O6
Name(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6sp7 Chain E Residue 306 [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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PDB6sp7 Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H116 H118 D120 E149 H196 C221 N233 D236 H263
Binding residue
(residue number reindexed from 1)		H83 H85 D87 E115 H148 C167 N179 D182 H209
Annotation score1
Binding affinityMOAD: ic50=0.026uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H196 C221 Y224 N233 H263
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sp7, PDBe:6sp7, PDBj:6sp7
PDBsum6sp7
PubMed31765155
UniProtQ9K2N0

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