Structure of PDB 4ua4 Chain B Binding Site BS01

Receptor Information

>4ua4 Chain B (length=234) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVV

Ligand information

• Ligand ID: 3C7
• InChI: InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
• InChIKey: ZTWVMVSSSBGFHH-JKUQZMGJSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: C1C(N2C(S1)CSC2CS)C(=O)O
  OpenEye OEToolkits 1.9.2: C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O
  CACTVS 3.385: OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
  ACDLabs 12.01: O=C(O)C1N2C(SCC2SC1)CS
  CACTVS 3.385: OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
• Formula: C7 H11 N O2 S3
• Name: (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
• ChEMBL: CHEMBL4639950
• ZINC: ZINC000098208425
• PDB chain: 4ua4 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ua4 Structure of the VIM-2 Metallo-beta-Lactamase in Complex with a Bisthiazolidine Inhibitor
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): F60 Y65 W85 D116 H177 R203 H238
• Binding residue (residue number reindexed from 1): F31 Y36 W56 D87 H148 R174 H209
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H112 H114 D116 H177 C196 Y199 N208 H238
• 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

External links

• PDB: RCSB:4ua4, PDBe:4ua4, PDBj:4ua4
• PDBsum: 4ua4
• UniProt: Q9K2N0