Structure of PDB 6u2z Chain A Binding Site BS01

Receptor Information

>6u2z Chain A (length=266) Species: 522373 (Stenotrophomonas maltophilia K279a)

EAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVL
LDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTG
AHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIA
FTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPR
LIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYAD
AAEKKFDAQLARETAG

Ligand information

• Ligand ID: 3P7
• InChI: InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1
• InChIKey: GOYCBKVVHGALFQ-PJSAGSTRSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(\C(=C)CO2)C(=O)O
  OpenEye OEToolkits 1.7.6: CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O
  CACTVS 3.385: CO[C@@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O
  CACTVS 3.385: CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)(C=O)[CH]2OCC(=C)C(=N2)C(O)=O
  OpenEye OEToolkits 1.7.6: COC(C=O)(C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O
• Formula: C18 H18 N2 O9
• Name: (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid;
  MOXALACTAM DERIVATIVE (open form)
• ZINC: ZINC000263620470
• PDB chain: 6u2z Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u2z Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with the hydrolyzed moxalactam and two copper ions
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): Y32 F145 I149 H181 S206 S208 H246
• Binding residue (residue number reindexed from 1): Y10 F123 I127 H159 S184 S186 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:6u2z, PDBe:6u2z, PDBj:6u2z
• PDBsum: 6u2z
• UniProt: B2FTM1