Structure of PDB 5n55 Chain B Binding Site BS03

Receptor Information
>5n55 Chain B (length=231) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGV
ATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSANVLYGGCAVLALSRTSAGNVADADLAEWPTSVERIQKHYP
EAEVVIPGHGLPGGLDLLQHTANVVTAHKNR
Ligand information
Ligand ID8NN
InChIInChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1
InChIKeyPVDFWPDMZYPBMH-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)O
CACTVS 3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
CACTVS 3.385OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
FormulaC21 H16 Cl N3 O4
Name(1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan
ChEMBLCHEMBL2419266
DrugBank
ZINCZINC000096910827
PDB chain5n55 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n55 Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		F62 Y67 P68 W87 H116 D117 D118 R205 G209 N210 H240
Binding residue
(residue number reindexed from 1)		F31 Y36 P37 W56 H85 D86 D87 R174 G178 N179 H209
Annotation score1
Binding affinityMOAD: Kd=1.03uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 L201 N210 H240
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 L170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links