Structure of PDB 6u0z Chain A Binding Site BS04

Receptor Information

>6u0z Chain A (length=266) Species: 522373 (Stenotrophomonas maltophilia K279a)

EAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVL
LDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTG
AHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIA
FTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPR
LIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYAD
AAEKKFDAQLARETAG

Ligand information

• Ligand ID: PNK
• InChI: InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1
• InChIKey: HCYWNSXLUZRKJX-RWMBFGLXSA-N
• SMILES:
  CACTVS 3.341: CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(O)=O
  CACTVS 3.341: CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(O)=O
  OpenEye OEToolkits 1.5.0: CC1(C(NC(S1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C
  OpenEye OEToolkits 1.5.0: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C
  ACDLabs 10.04: O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
• Formula: C16 H20 N2 O5 S
• Name: (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
  Penicillin, hydroxylated form
• ChEMBL: CHEMBL1235368
• ZINC: ZINC000004576930
• PDB chain: 6u0z Chain A Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u0z Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with the hydrolyzed penicillin G.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): Y32 H107 D109 F145 H181 S206 S208 P210 H246
• Binding residue (residue number reindexed from 1): Y10 H85 D87 F123 H159 S184 S186 P188 H224
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H105 H107 D109 H110 H181 Y212 H246
• Catalytic site (residue number reindexed from 1): H83 H85 D87 H88 H159 Y190 H224
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:6u0z, PDBe:6u0z, PDBj:6u0z
• PDBsum: 6u0z
• UniProt: B2FTM1