Structure of PDB 3o2w Chain L Binding Site BS01

Receptor Information

>3o2w Chain L (length=218) Species: 10090 (Mus musculus)

ELVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPK
FLIYKVSNRFSGVPDRFSGSGSGTDFILKISRVEAEDLGVYFCSQSTHFF
PTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAK
VQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACE
VTHQGLSSPVTKSFNRGE

Ligand information

• Ligand ID: O2W
• InChI: InChI=1S/C20H23N3O6/c1-28-14(24)10-29-19(27)22-20-8-6-11(7-9-20)15-16(20)18(26)23(17(15)25)13-4-2-12(21)3-5-13/h2-5,11,15-16H,6-10,21H2,1H3,(H,22,27)/t11-,15-,16+,20-/m1/s1
• InChIKey: PWUNEFYJETTWLK-KCQBUTHOSA-N
• SMILES:
  CACTVS 3.370: COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O)N(C3=O)c4ccc(N)cc4
  ACDLabs 12.01: O=C(OC)COC(=O)NC24CCC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4
  OpenEye OEToolkits 1.7.0: COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(cc4)N
  CACTVS 3.370: COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N)cc4
  OpenEye OEToolkits 1.7.0: COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O)N(C3=O)c4ccc(cc4)N
• Formula: C20 H23 N3 O6
• Name: methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate
• PDB chain: 3o2w Chain L Residue 215

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3o2w Crystal structure of the 1E9 PheL89Ser/LeuH47Trp/MetH100bPhe Fab in complex with a 39A11 transition state analog
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): F94 P96
• Binding residue (residue number reindexed from 1): F99 P101
• Annotation score: 1

External links

• PDB: RCSB:3o2w, PDBe:3o2w, PDBj:3o2w
• PDBsum: 3o2w