Structure of PDB 1dbm Chain H Binding Site BS01

Receptor Information

>1dbm Chain H (length=219) Species: 10090 (Mus musculus)

QIQLVQSGPELKKPGETVKISCKASGYAFTNYGVNWVKEAPGKELKWMGW
INIYTGEPTYVDDFKGRFAFSLETSASTAYLEINNLKNEDTATYFCTRGD
YVNWYFDVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVT
CNVAHPASSTKVDKKIVPR

Ligand information

• Ligand ID: SIH
• InChI: InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
• InChIKey: JBBNFGYRYNBDIH-DBGGZKJISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C
  OpenEye OEToolkits 1.5.0: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
  CACTVS 3.341: CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](C[C]12C)OC(=O)CCC(O)=O
  CACTVS 3.341: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(=O)CCC(O)=O
  ACDLabs 10.04: O=C(O)CCC(=O)OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C(=O)C)C
• Formula: C25 H34 O6
• Name: PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
• DrugBank: DB08547
• ZINC: ZINC000013512622
• PDB chain: 1dbm Chain H Residue 229

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1dbm Molecular basis of crossreactivity and the limits of antibody-antigen complementarity.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): G33 N35 W50 G95 D96 Y97 W100 F100B
• Binding residue (residue number reindexed from 1): G33 N35 W50 G99 D100 Y101 W104 F106
• Annotation score: 1

External links

• PDB: RCSB:1dbm, PDBe:1dbm, PDBj:1dbm
• PDBsum: 1dbm
• PubMed: 8413674
• UniProt: P01868|IGHG1_MOUSE Ig gamma-1 chain C region secreted form (Gene Name=Ighg1)