Structure of PDB 1k6r Chain A Binding Site BS01

Receptor Information

>1k6r Chain A (length=246) Species: 287 (Pseudomonas aeruginosa)

MGSITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPAST
FKIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVP
VFQQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVE
FLESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPG
VAWWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII

Ligand information

• Ligand ID: MX1
• InChI: InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1
• InChIKey: ZTOQXKUYWZBJLG-XNAIMREJSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O
  ACDLabs 12.01: O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C(=O)O)C2N=C(\C(=C)CO2)C(=O)O
  OpenEye OEToolkits 1.7.2: COC(C1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O
  CACTVS 3.370: CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2OCC(=C)C(=N2)C(O)=O)C(O)=O
  CACTVS 3.370: CO[C@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)([C@H]2OCC(=C)C(=N2)C(O)=O)C(O)=O
• Formula: C18 H18 N2 O10
• Name: (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID;
  MOXALACTAM (HYDROLYZED)
• ZINC: ZINC000012504486
• PDB chain: 1k6r Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1k6r CRYSTAL STRUCTURE OF CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH DIFFERENT SUBSTRATES AND ONE INHIBITOR.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S67 S115 L155 T206 G207 F208 R250
• Binding residue (residue number reindexed from 1): S49 S97 L137 T188 G189 F190 R232
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S67 K70 S115 F120 W154 F208
• Catalytic site (residue number reindexed from 1): S49 K52 S97 F102 W136 F190
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding
• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:1k6r, PDBe:1k6r, PDBj:1k6r
• PDBsum: 1k6r
• UniProt: P14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)