Structure of PDB 4uw6 Chain B Binding Site BS01

Receptor Information
>4uw6 Chain B (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRL
DTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDA
QYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Ligand information
Ligand IDVV7
InChIInChI=1S/C69H100N20O39/c90-10-27-1-28(60(115)70-68(24-121-41-9-89(83-77-41)67-59(114)53(108)47(102)40(16-96)128-67,22-117-17-30-4-84(78-72-30)62-54(109)48(103)42(97)35(11-91)123-62)23-118-18-31-5-85(79-73-31)63-55(110)49(104)43(98)36(12-92)124-63)3-29(2-27)61(116)71-69(122-21-34-8-88(82-76-34)66-58(113)52(107)46(101)39(15-95)127-66,25-119-19-32-6-86(80-74-32)64-56(111)50(105)44(99)37(13-93)125-64)26-120-20-33-7-87(81-75-33)65-57(112)51(106)45(100)38(14-94)126-65/h1-9,35-40,42-59,62-67,90-114H,10-26H2,(H,70,115)(H,71,116)/t35-,36+,37-,38?,39+,40?,42-,43-,44-,45?,46-,47?,48+,49?,50+,51?,52?,53?,54-,55?,56-,57?,58?,59?,62-,63+,64-,65?,66+,67?,68+,69+/m0/s1
InChIKeyUIPCUAWHWTZJAS-NIRXFCQJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C@@](COCc3cn(nn3)[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)(COCc5cn(nn5)[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C@](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[C@H]%11O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)OCc%12cn(nn%12)[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@@H]%13O)nn2
OpenEye OEToolkits 2.0.7c1c(cc(cc1C(=O)NC(COCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O)(COCc4cn(nn4)C5C(C(C(C(O5)CO)O)O)O)COc6[c]n(nn6)[C]7[C]([C]([C]([C](O7)[C][O])[O])[O])[O])C(=O)NC(COCc8cn(nn8)C9C(C(C(C(O9)CO)O)O)O)(COCc1cn(nn1)[C]1[C]([C]([C]([C](O1)[C][O])[O])[O])[O])OCc1cn(nn1)C1C(C(C(C(O1)CO)O)O)O)CO
OpenEye OEToolkits 2.0.7c1c(cc(cc1C(=O)N[C@@](COCc2cn(nn2)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)(COCc4cn(nn4)[C]5[C]([C]([C]([C](O5)[C][O])[O])[O])[O])OCc6cn(nn6)[C@H]7C(C(C([C@H](O7)CO)O)O)O)C(=O)NC(COCc8cn(nn8)[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)(COCc1cn(nn1)[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)COc1[c]n(nn1)[C]1[C]([C]([C]([C](O1)[C][O])[O])[O])[O])CO
CACTVS 3.385[O][C][C]1O[C]([C]([O])[C]([O])[C]1[O])n2cc(OC[C](COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)(COCc5cn(nn5)[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)NC(=O)c7cc(CO)cc(c7)C(=O)N[C](COCc8cn(nn8)[C]9O[C]([C][O])[C]([O])[C]([O])[C]9[O])(COCc%10cn(nn%10)[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)OCc%12cn(nn%12)[CH]%13O[CH](CO)[CH](O)[CH](O)[CH]%13O)nn2
FormulaC69 H77 N20 O39
NameDENDRON-D3
ChEMBL
DrugBank
ZINC
PDB chain4uw6 Chain B Residue 1136 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uw6 Structural Basis of Multivalent Galactose-Based Dendrimer Recognition by Human Galectin-7.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		H49 R53 S68 W69 G70 R71 E72 R74
Binding residue
(residue number reindexed from 1)		H45 R49 S64 W65 G66 R67 E68 R70
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0030246 carbohydrate binding
Biological Process
GO:0006915 apoptotic process
GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4uw6, PDBe:4uw6, PDBj:4uw6
PDBsum4uw6
PubMed25367374
UniProtP47929|LEG7_HUMAN Galectin-7 (Gene Name=LGALS7)

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