Structure of PDB 1rir Chain C Binding Site BS03

Receptor Information
>1rir Chain C (length=232) Species: 3818 (Arachis hypogaea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AETVSFNFNSFSEGNPAINFQGDVTVLSNGNIQLTNLNKVNSVGRVLYAM
PVRIWSSATGNVASFLTSFSFEMKDIKDYDPADGIIFFIAPEDTQIPAGS
IGGGTLGVSDTKGAGHFVGVEFDTYSNSEYNDPPTDHVGIDVNSVDSVKT
VPWNSVSGAVVKVTVIYDSSTKTLSVAVTNDNGDITTIAQVVDLKAKLPE
RVKFGFSASGSLGGRQIHLIRSWSFTSTLITT
Ligand information
Ligand IDSFP
InChIInChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyOVPFWIRROXFHGQ-LWQDQPMZSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1c2c3ccc([nH]3)c(c4nc(c(c5ccc([nH]5)c(c6nc2C=C6)c7ccc(cc7)S(O)(O)[O-])c8ccc(cc8)S(O)(O)[O-])C=C4)c9ccc(cc9)S(O)(O)[O-])S(O)(O)[O-]
ACDLabs 12.01[O-]S(O)(O)c1ccc(cc1)c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O)O)C=C7)c8ccc(cc8)S([O-])(O)O)n9
OpenEye OEToolkits 1.7.2c1c(ccc(c1)S([O-])(O)O)/c/2c\3/nc(/c(c/4\[nH]/c(c(\c5n/c(c(\c6[nH]c2cc6)/c7ccc(cc7)S([O-])(O)O)/C=C5)/c8ccc(cc8)S([O-])(O)O)/cc4)/c9ccc(cc9)S([O-])(O)O)C=C3
CACTVS 3.370O[S](O)([O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4)[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(cc9)[S](O)(O)[O-]
FormulaC44 H34 N4 O12 S4
Name5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE
ChEMBL
DrugBankDB01999
ZINC
PDB chain1rir Chain C Residue 239 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rir Crystal structures of the PNA-porphyrin complex in the presence and absence of lactose: mapping the conformational changes on lactose binding, interacting surfaces, and supramolecular aggregations.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R53 S56 T59 T231
Binding residue
(residue number reindexed from 1)		R53 S56 T59 T231
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1rir, PDBe:1rir, PDBj:1rir
PDBsum1rir
PubMed15823017
UniProtP02872|LECG_ARAHY Galactose-binding lectin

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