Structure of PDB 1pxd Chain A Binding Site BS02

Receptor Information
>1pxd Chain A (length=133) Species: 3490 (Artocarpus integer) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITG
FTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTS
GTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
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 chain1pxd Chain A Residue 134 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pxd Porphyrin binding to jacalin is facilitated by the inherent plasticity of the carbohydrate-binding site: novel mode of lectin-ligand interaction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G1 K2 F47 S76 Y78 G121 Y122
Binding residue
(residue number reindexed from 1)		G1 K2 F47 S76 Y78 G121 Y122
Annotation score1
Binding affinityMOAD: Ka=6500M^-1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0019862 IgA binding
GO:0030246 carbohydrate binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Cellular Component
External links
PDB RCSB:1pxd, PDBe:1pxd, PDBj:1pxd
PDBsum1pxd
PubMed14747704
UniProtP18670|LECA_ARTIN Agglutinin alpha chain

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