Structure of PDB 6t8w Chain BBB Binding Site BS02

Receptor Information
>6t8w Chain BBB (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCGMVWEHTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCF
TVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVA
LIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDI
KALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTP
RFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKVP
AHARDFHINLFQVLPWLKEKLQDEDLGFL
Ligand information
Ligand IDMVW
InChIInChI=1S/C22H26N2/c1-16-14-17(2)22-19(11-12-23-22)20(16)15-24-13-7-6-10-21(24)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21,23H,6-7,10,13,15H2,1-2H3/t21-/m0/s1
InChIKeyGRJUTCRGMYGLQC-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccccc4)cc[nH]2)C
CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCCC3c4ccccc4)cc[nH]2)C
CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccccc4
FormulaC22 H26 N2
Name5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole
ChEMBLCHEMBL4638836
DrugBank
ZINCZINC000223283332
PDB chain6t8w Chain BBB Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t8w Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P172D T190 C191 R192 S195 W215 G216 V217 V218 D218A
Binding residue
(residue number reindexed from 1)		P186 T216 C217 R218 S221 W241 G242 V243 V244 D245
Annotation score1
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:6t8w, PDBe:6t8w, PDBj:6t8w
PDBsum6t8w
PubMed32073845
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

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