Structure of PDB 6t8v Chain BBB Binding Site BS02

Receptor Information
>6t8v Chain BBB (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCGMVWTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTV
DDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALI
KLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKA
LFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRF
LCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCPAHAR
DFHINLFQVLPWLKEKLQDEDLGFL
Ligand information
Ligand IDMVK
InChIInChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyOTSLYLLOBTYVLP-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)O)cc[nH]2)C
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCCCC3c4ccc(cc4)C(=O)O)cc[nH]2)C
CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O
CACTVS 3.385Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=O
FormulaC23 H26 N2 O2
Name4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000223141813
PDB chain6t8v Chain BBB Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6t8v 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.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y99 P172D T190 C191 R192 S195 W215 G216 V217 V218 D218A
Binding residue
(residue number reindexed from 1)		Y93 P184 T214 C215 R216 S219 W239 G240 V241 V242 D243
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6t8v, PDBe:6t8v, PDBj:6t8v
PDBsum6t8v
PubMed32073845
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

[Back to BioLiP]