Structure of PDB 6pwl Chain A Binding Site BS01

Receptor Information

>6pwl Chain A (length=356) Species: 470 (Acinetobacter baumannii)

KDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKA
VNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQ
VNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNP
SIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGY
NQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAIN
ETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISK
EPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVV
LNAIKK

Ligand information

• Ligand ID: LP0
• InChI: InChI=1S/C10H16BN4O9PS/c1-10(2,8(17)18)23-15-6(5-3-26-9(12)14-5)7(16)13-4-11(19)24-25(20,21)22/h3,19H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)(H2,20,21,22)/b15-6-
• InChIKey: NLJWLRKAKQZXHE-UUASQNMZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)OP(=O)(O)O
  OpenEye OEToolkits 2.0.7: B(CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)(O)OP(=O)(O)O
  CACTVS 3.385: CC(C)(ON=C(C(=O)NCB(O)O[P](O)(O)=O)c1csc(N)n1)C(O)=O
  CACTVS 3.385: CC(C)(O\N=C(/C(=O)NCB(O)O[P](O)(O)=O)c1csc(N)n1)C(O)=O
  ACDLabs 12.01: OP(O)(=O)OB(O)CNC(\C(=N/OC(C)(C(O)=O)C)c1csc(n1)N)=O
• Formula: C10 H16 B N4 O9 P S
• Name: (7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid
• PDB chain: 6pwl Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pwl Structural Insights into Inhibition of the Acinetobacter-Derived Cephalosporinase ADC-7 by Ceftazidime and Its Boronic Acid Transition State Analog.
• Resolution: 1.67 Å
• Binding residue (original residue number in PDB): S64 Q120 Y150 Y222 T313 G314 S315 T316 S317 R340
• Binding residue (residue number reindexed from 1): S61 Q117 Y147 Y219 T310 G311 S312 T313 S314 R337
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S64 K67 Y150 E272 K312 S315
• Catalytic site (residue number reindexed from 1): S61 K64 Y147 E269 K309 S312
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:6pwl, PDBe:6pwl, PDBj:6pwl
• PDBsum: 6pwl
• PubMed: 32988830
• UniProt: Q6DRA1