Structure of PDB 8u5b Chain A Binding Site BS01

Receptor Information
>8u5b Chain A (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLQVMGIALAVLGWLAVMLCCALPMWRVTAFIGSNIVTSQTIWEGLWMNC
VVQSTGQMQCKVYDSLLALPQDLQAARALVIISIIVAALGVLLSVVGGKC
TNCLEDESAKAKTMIVAGVVFLLAGLMVIVPVSWTAHNIIQDFYNPLVAS
GQKREMGASLYVGWAASGLLLLGGGLLCCNCP
Ligand information
Ligand IDAV0
InChIInChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyMADJBYLAYPCCOO-VWHTXWAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
ACDLabs 12.01C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(CO)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
FormulaC47 H88 O22
NameLauryl Maltose Neopentyl Glycol;
2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain8u5b Chain H Residue 301 [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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PDB8u5b Cryo-EM structures of a synthetic antibody against 22 kDa claudin-4 reveal its complex with
Resolution5.3 Å
Binding residue
(original residue number in PDB)		L27 W47 M62 A162
Binding residue
(residue number reindexed from 1)		L23 W43 M58 A158
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005198 structural molecule activity
GO:0005254 chloride channel activity
GO:0005515 protein binding
GO:0042802 identical protein binding
Biological Process
GO:0006821 chloride transport
GO:0007155 cell adhesion
GO:0007565 female pregnancy
GO:0007623 circadian rhythm
GO:0016338 calcium-independent cell-cell adhesion via plasma membrane cell-adhesion molecules
GO:0022604 regulation of cell morphogenesis
GO:0030335 positive regulation of cell migration
GO:0032570 response to progesterone
GO:0034220 monoatomic ion transmembrane transport
GO:0061436 establishment of skin barrier
GO:0070293 renal absorption
GO:0070830 bicellular tight junction assembly
GO:0090303 positive regulation of wound healing
GO:0160184 paracellular transport
GO:1902476 chloride transmembrane transport
GO:1905050 positive regulation of metallopeptidase activity
Cellular Component
GO:0005886 plasma membrane
GO:0005911 cell-cell junction
GO:0005923 bicellular tight junction
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0016327 apicolateral plasma membrane
GO:0016328 lateral plasma membrane
GO:0034707 chloride channel complex
GO:0070160 tight junction

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8u5b, PDBe:8u5b, PDBj:8u5b
PDBsum8u5b
PubMed38886509
UniProtO14493|CLD4_HUMAN Claudin-4 (Gene Name=CLDN4)

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