Structure of PDB 5le1 Chain A

Receptor sequence
>5le1A (length=230) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
3D structure
PDB5le1 NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
ChainA
Resolution1.4 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 ZN A D118 C198 H240 D87 C167 H209
BS02 ZN A H114 H116 H179 H83 H85 H148
BS03 6UW A F62 W87 H116 D117 D118 H179 G209 N210 H240 F31 W56 H85 D86 D87 H148 G178 N179 H209 MOAD: ic50=10.6uM
PDBbind-CN: -logKd/Ki=4.97,IC50=10.6uM
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