Structure of PDB 6t8v Chain AAA Binding Site BS01

Receptor Information
>6t8v Chain AAA (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLCGMVWRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHC
FTVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDV
ALIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQD
IKALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVT
PRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKN
QKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL
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 AAA Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		P172D T190 C191 R192 S195 W215 G216 V218 D218A N220B
Binding residue
(residue number reindexed from 1)		P187 T217 C218 R219 S222 W242 G243 V245 D246 N250
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:6t8v, PDBe:6t8v, PDBj:6t8v
PDBsum6t8v
PubMed32073845
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

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