Structure of PDB 1nc2 Chain B Binding Site BS01

Receptor Information

>1nc2 Chain B (length=219) Species: 10090 (Mus musculus)

QVKLQESGPGLVQPSQSLSITCTVSGFSLTDYGVHWVRQSPGKGLEWLGV
IWSGGGTAYTAAFISRLNIYKDNSKNQVFFEMNSLQANDTAMYYCARRGS
YPYNYFDVWGQGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVT
CNVAHPASSTKVDKKIVPR

Ligand information

• Ligand ID: DOE
• InChI: InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1
• InChIKey: PMSNEOWGSKSXKR-QFIPXVFZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@H]2C[N@](CC[N@](CC[N@](CC[N@]2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO
  CACTVS 3.341: OCCSCC(=O)Nc1ccc(C[CH]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO
  CACTVS 3.341: OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
  ACDLabs 10.04: O=C(Nc1ccc(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O)CSCCO
• Formula: C27 H41 N5 O10 S
• Name: (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
• ZINC: ZINC000058638442
• PDB chain: 1nc2 Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nc2 Crystal structures of two complexes of the rare-earth-DOTA-binding antibody 2D12.5: ligand generality from a chiral system.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): W52 R98 S100 Y101 N104
• Binding residue (residue number reindexed from 1): W52 R98 S100 Y101 N104
• Annotation score: 1

External links

• PDB: RCSB:1nc2, PDBe:1nc2, PDBj:1nc2
• PDBsum: 1nc2
• PubMed: 14653738