Structure of PDB 1nc4 Chain D Binding Site BS01

Receptor Information

>1nc4 Chain D (length=215) Species: 10090 (Mus musculus)

QVKLQESGPGLVQPSQSLSITCTVSGFSLTDYGVHWVRQSPGKGLEWLGV
IWSGGGTAYTAAFISRLNIYKDNSKNQVFFEMNSLQANDTAMYYCARRGS
YPYNYFDVWGQGTTVTVSSAKTTPPSVYPLAPGSSMVTLGCLVKGYFPEP
VTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAH
PASSTKVDKKIVPRD

Ligand information

• Ligand ID: DOF
• InChI: InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1
• InChIKey: SQWOBSHRAUJBNP-IBGZPJMESA-N
• SMILES:
  CACTVS 3.341: OC(=O)CN1CCN(CCN(CC(O)=O)[CH](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O
  ACDLabs 10.04: [O-][N+](=O)c1ccc(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O
  CACTVS 3.341: OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O
  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)[N+](=O)[O-]
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)[N+](=O)[O-]
• Formula: C23 H33 N5 O10
• Name: (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
• ZINC: ZINC000026751421
• PDB chain: 1nc4 Chain D Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nc4 Crystal structures of two complexes of the rare-earth-DOTA-binding antibody 2D12.5: ligand generality from a chiral system.
• Resolution: 2.25 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:1nc4, PDBe:1nc4, PDBj:1nc4
• PDBsum: 1nc4
• PubMed: 14653738