Structure of PDB 6t8u Chain BBB Binding Site BS01

Receptor Information
>6t8u Chain BBB (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCGMVTDYHKQPWQAKISVIGHESCMGAVVSEYFVLTAAHCFSIKVSVG
GEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTI
RPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTR
KEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADP
NTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCQVPAHARDFHINLFQVL
PWLKEKLQDEDLGFL
Ligand information
Ligand IDMVZ
InChIInChI=1S/C12H10BrClN4/c1-6-4-7(13)11(18-12-15-2-3-16-12)9-8(14)5-17-10(6)9/h2-5,17H,1H3,(H2,15,16,18)
InChIKeyNKEWJSANHAKFDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br
FormulaC12 H10 Br Cl N4
Name5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine
ChEMBL
DrugBank
ZINC
PDB chain6t8u Chain BBB Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t8u 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.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		E97I Y99 P172D C191 R192 S195 W215 G216 V218 D218A
Binding residue
(residue number reindexed from 1)		E79 Y81 P172 C203 R204 S207 W227 G228 V230 D231
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:6t8u, PDBe:6t8u, PDBj:6t8u
PDBsum6t8u
PubMed32073845
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

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