Structure of PDB 1cf8 Chain H Binding Site BS01

Receptor Information

>1cf8 Chain H (length=218) Species: 10090 (Mus musculus)

DVQLQESGPGLVKPSQSLSLTCTVTGYSITSGYAWNWIRQFPGNKLEWMG
YIRYSGDTRYNPSLKSRISITRDTSKNQFFLQLNSVTTEDTATYYCAIGY
GNSDYWGQGTLVTVSAAKTTPPSVYPLAPGCGDTTGSSVTLGCLVKGYFP
ESVTVTWNSGSLSSSVHAFPALLQSDLYTMSSSVTVPSSTWPSQTVTCSV
AHPASSTTVDKKLEPKDC

Ligand information

• Ligand ID: HAZ
• InChI: InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1
• InChIKey: VFIZFTGABDUGCF-UPVHCHBVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC[N+](C1CCC3(C2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-]
  OpenEye OEToolkits 1.5.0: C[C@]12CCC[N@@+]([C@@H]1CCC3([C@H]2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-]
  ACDLabs 10.04: O=C(O)CCCC(=O)Nc1ccc(cc1)NC(=O)C[N+]2([O-])C3C(CCC2)(C4OC4(CC3)C)C
  CACTVS 3.341: C[C]12CC[CH]3[C](C)(CCC[N+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[CH]1O2
  CACTVS 3.341: C[C@@]12CC[C@@H]3[C@](C)(CCC[N@+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[C@@H]1O2
• Formula: C24 H33 N3 O6
• Name: 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID
• DrugBank: DB07882
• ZINC: ZINC000261527199
• PDB chain: 1cf8 Chain H Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cf8 Convergence of Catalytic Antibody and Terpene Cyclase Mechanisms: Polyene Cyclization Directed by Carbocation-pi Interactions
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): G32 Y33 N35A I37 I94 G95 W103
• Binding residue (residue number reindexed from 1): G32 Y33 N36 I38 I98 G99 W106
• Annotation score: 1

External links

• PDB: RCSB:1cf8, PDBe:1cf8, PDBj:1cf8
• PDBsum: 1cf8
• UniProt: P01867|IGG2B_MOUSE Immunoglobulin heavy constant gamma 2B (Gene Name=Ighg2b)