Structure of PDB 1qd0 Chain A Binding Site BS01

Receptor Information
>1qd0 Chain A (length=128) Species: 9844 (Lama glama) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQESGGGLVQAGGSLRLSCAASGRAASGHGHYGMGWFRQVPGKEREF
VAAIRWSGKETWYKDSVKGRFTISRDNAKTTVYLQMNSLKGEDTAVYYCA
ARPVRVADISLPVGFDYWGQGTQVTVSS
Ligand information
Ligand IDRR6
InChIInChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
InChIKeyPJONDRDKCIFXDA-CHQNLTHESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c(cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)/N=N/c7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)N=Nc7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
CACTVS 3.341Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(ccc7O)[S](O)(=O)=O)c(cc6c5[S](O)(=O)=O)[S](O)(=O)=O)n4)c(c3cc2[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
FormulaC35 H25 N9 O22 S6
Name3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID;
AZO-DYE RR6 HAPTEN
ChEMBL
DrugBankDB03853
ZINC
PDB chain1qd0 Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qd0 Camelid heavy-chain variable domains provide efficient combining sites to haptens.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H32 H34 G36 R55 W56 S57 K59 R102 P103 V104 R105 V106
Binding residue
(residue number reindexed from 1)		H32 H34 G36 R55 W56 S57 K59 R102 P103 V104 R105 V106
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003823 antigen binding
GO:0046872 metal ion binding
Biological Process
GO:0002250 adaptive immune response
GO:0016064 immunoglobulin mediated immune response
Cellular Component
GO:0019814 immunoglobulin complex
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1qd0, PDBe:1qd0, PDBj:1qd0
PDBsum1qd0
PubMed10684599
UniProtA2KD59

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