Structure of PDB 6mpq Chain A Binding Site BS01

Receptor Information

>6mpq Chain A (length=245) Species: 470 (Acinetobacter baumannii)

FHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAV
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEV
NFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVG
WLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: JXG
• InChI: InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1
• InChIKey: DDVLLOCREWHCBP-RQJHMYQMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(=O)O
  OpenEye OEToolkits 2.0.6: CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)O
  ACDLabs 12.01: OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O
  CACTVS 3.385: CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(=O)=O
  CACTVS 3.385: CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O
• Formula: C8 H13 N3 O6 S
• Name: (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide;
  ETX2514 bound form
• PDB chain: 6mpq Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mpq Targeting Multidrug-ResistantAcinetobacterspp.: Sulbactam and the Diazabicyclooctenone beta-Lactamase Inhibitor ETX2514 as a Novel Therapeutic Agent.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): S81 S128 V130 S219 G220 W221 M223 R261
• Binding residue (residue number reindexed from 1): S51 S98 V100 S189 G190 W191 M193 R231
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S81 K84 S128 Y133 W167 W221
• Catalytic site (residue number reindexed from 1): S51 K54 S98 Y103 W137 W191

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0071555 cell wall organization

External links

• PDB: RCSB:6mpq, PDBe:6mpq, PDBj:6mpq
• PDBsum: 6mpq
• PubMed: 30862744
• UniProt: Q8RLA6