Structure of PDB 1s6r Chain A Binding Site BS01

Receptor Information

>1s6r Chain A (length=359) Species: 550 (Enterobacter cloacae)

VSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANK
PVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQWQ
GIRMLDLATYTAGGLPLQVPDEVTDNASLVRFYQNWQPQWKPGTTRLYAN
ASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWG
YRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGI
ALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVVEVN
PPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEA
AYHILEALQ

Ligand information

• Ligand ID: IAP
• InChI: InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
• InChIKey: LMHXPDZPXBIIEX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: B(c1cccc(c1)NC(=O)CI)(O)O
  ACDLabs 10.04: ICC(=O)Nc1cc(B(O)O)ccc1
  CACTVS 3.341: OB(O)c1cccc(NC(=O)CI)c1
• Formula: C8 H9 B I N O3
• Name: 4-IODO-ACETAMIDO PHENYLBORONIC ACID
• DrugBank: DB02122
• PDB chain: 1s6r Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1s6r Crystal structure of Enterobacter cloacae 908R class C beta-lactamase bound to iodo-acetamido-phenyl boronic acid, a transition-state analogue.
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): S64 Q120 Y150 N152 Y221 S318
• Binding residue (residue number reindexed from 1): S62 Q118 Y148 N150 Y219 S316
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S64 K67 Y112 V121 Y150 G156 E272 K315 S318
• Catalytic site (residue number reindexed from 1): S62 K65 Y110 V119 Y148 G154 E270 K313 S316
• 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:1s6r, PDBe:1s6r, PDBj:1s6r
• PDBsum: 1s6r
• PubMed: 14521155
• UniProt: Q93CA2