Structure of PDB 6t8u Chain AAA Binding Site BS01

Receptor Information
>6t8u Chain AAA (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LCGMVWETDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFSI
KVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLK
YGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEE
KKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVS
PYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCQVPAHARDFHIN
LFQVLPWLKEKLQDEDLGFL
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 AAA 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)		Y99 P172D C191 W215 G216 V217 V218 D218A
Binding residue
(residue number reindexed from 1)		Y86 P177 C208 W232 G233 V234 V235 D236
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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