Structure of PDB 1ind Chain H Binding Site BS01

Receptor Information

>1ind Chain H (length=213) Species: 10090 (Mus musculus)

EVTLVESGGDSVKPGGSLKLSCAASGFTLSGETMSWVRQTPEKRLEWVAT
TLSGGGFTFYSASVKGRFTISRDNAQNNLYLQLNSLRSEDTALYFCASHR
FVHWGHGTLVTVSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPV
TVTWNSGSLSSGVHTFPAVLESDLYTLSSSVTVPSSPRPSETVTCNVAHP
ASSTKVDKKIVPR

Ligand information

• Ligand ID: EOT
• InChI: InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1
• InChIKey: PQYGLZAKNWQTCV-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO
  ACDLabs 10.04: S=C(Nc1ccc(cc1)CC(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)NCCO
  CACTVS 3.341: OCCNC(=S)Nc1ccc(C[CH](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
  CACTVS 3.341: OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO
• Formula: C20 H28 N4 O9 S
• Name: [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO]-ACETIC ACID
• PDB chain: 1ind Chain H Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ind How the anti-(metal chelate) antibody CHA255 is specific for the metal ion of its antigen: X-ray structures for two Fab'/hapten complexes with different metals in the chelate.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): T33 L52 H99 R100
• Binding residue (residue number reindexed from 1): T33 L52 H99 R100
• Annotation score: 1
• Binding affinity: MOAD: Ka=11000000000M^-1
  PDBbind-CN: -logKd/Ki=10.05,Kd=0.09nM

External links

• PDB: RCSB:1ind, PDBe:1ind, PDBj:1ind
• PDBsum: 1ind
• PubMed: 8218161