Structure of PDB 9c81 Chain B Binding Site BS01

Receptor Information

>9c81 Chain B (length=357) Species: 562 (Escherichia coli)

PQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPV
TQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI
TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSS
IGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYR
EGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQL
AQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPP
TPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAW
QILNALQ

Ligand information

• Ligand ID: A1AU0
• InChI: InChI=1S/C19H23NO4/c21-17(14-10-12-6-7-15(14)19(12)8-9-19)20-11-16(18(22)23)24-13-4-2-1-3-5-13/h1-5,12,14-16H,6-11H2,(H,20,21)(H,22,23)/t12-,14?,15-,16+/m0/s1
• InChIKey: MJMYSNTUGIKOIH-WWTUQBGBSA-N
• SMILES:
  CACTVS 3.385: OC(=O)[C@@H](CNC(=O)[C@@H]1C[C@@H]2CC[C@H]1C23CC3)Oc4ccccc4
  ACDLabs 12.01: O=C(O)C(Oc1ccccc1)CNC(=O)C1CC2CCC1C12CC1
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)O[C@H](CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2C34CC4)C(=O)O
  CACTVS 3.385: OC(=O)[CH](CNC(=O)[CH]1C[CH]2CC[CH]1C23CC3)Oc4ccccc4
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)OC(CNC(=O)C2CC3CCC2C34CC4)C(=O)O
• Formula: C19 H23 N O4
• Name: (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
• PDB chain: 9c81 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9c81 Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S64 Q120 N152 Y221 L293 A318 T319 G320
• Binding residue (residue number reindexed from 1): S60 Q116 N148 Y217 L289 A314 T315 G316
• Annotation score: 1

External links

• PDB: RCSB:9c81, PDBe:9c81, PDBj:9c81
• PDBsum: 9c81
• UniProt: P00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)