Structure of PDB 6qsx Chain BBB Binding Site BS01

Receptor Information
>6qsx Chain BBB (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCGMVWEGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCF
TVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVA
LIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDI
KALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTP
RFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKNQ
KRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL
Ligand information
Ligand IDJGN
InChIInChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyMBNDMTBONUNJAQ-GJZGRUSLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[nH]2)C
CACTVS 3.385CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCC(CC3CO)OC)cc[nH]2)C
CACTVS 3.385CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1
FormulaC18 H26 N2 O2
Name[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
ChEMBLCHEMBL4634827
DrugBank
ZINC
PDB chain6qsx Chain BBB Residue 305 [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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PDB6qsx Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		A172C P172D Y172F T190 C191 R192 S195 W215 G216 V218 D218A
Binding residue
(residue number reindexed from 1)		A185 P186 Y188 T216 C217 R218 S221 W241 G242 V244 D245
Annotation score1
Binding affinityBindingDB: IC50=3350nM
Enzymatic activity
Enzyme Commision number 3.4.21.47: alternative-complement-pathway C3/C5 convertase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0006956 complement activation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qsx, PDBe:6qsx, PDBj:6qsx
PDBsum6qsx
PubMed30926668
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

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