6T8U: Complement factor B

Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine. Determined by X-ray diffraction at 2.84 Å resolution. Released 4 Mar 2020.

Method
X-ray diffraction
Resolution
2.84 Å
Organism
Homo sapiens
Chains
3
Atoms
6,423
Mol. weight
100.61 kDa
Ligands
MVZ
Released
4 Mar 2020

Explore 6T8U in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6T8U contains 38 α-helices and 45 β-strands across 3 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain AAA: 13 helices, 15 β-strands

ElementResiduesLengthSheet
α-helix23-264
β-strand30-36A81
β-strand38-48111
β-strand51-5441
α-helix56-583
β-strand64-6851
α-helix81-844
β-strand85-9061
β-strand104-10851
α-helix120-1212
β-strand12212
β-strand125A13
α-helix125B-125G6
α-helix125P-1288
β-strand133-142102
β-strand154-163102
α-helix165-1706
α-helix171-172B4
α-helix172L-1743
β-strand180-18452
α-helix192-1943
α-helix1971
β-strand198-20362
β-strand206-216112
β-strand237-24262
α-helix243-2453
α-helix247-2537
β-strand26113
Chain BBB: 13 helices, 15 β-strands
ElementResiduesLengthSheet
α-helix23-264
β-strand30-3564
β-strand40-4894
β-strand51-5444
α-helix56-583
β-strand64-6854
α-helix81-844
β-strand85-9064
β-strand104-10854
α-helix120-1212
β-strand12215
β-strand125A16
α-helix125B-125G6
α-helix125P-1288
β-strand133-142105
β-strand154-163105
α-helix165-1706
α-helix171-172B4
α-helix172L-1743
β-strand180-18455
α-helix192-1943
α-helix1971
β-strand198-20365
β-strand206-216115
β-strand237-24265
α-helix243-2453
α-helix247-2537
β-strand26116
Chain CCC: 12 helices, 15 β-strands
ElementResiduesLengthSheet
β-strand30-3567
β-strand40-4897
β-strand51-5447
α-helix56-583
β-strand64-6857
α-helix81-844
β-strand85-9067
β-strand104-10857
α-helix120-1212
β-strand12218
β-strand125A19
α-helix125B-125G6
α-helix125P-1288
β-strand133-142108
β-strand154-163108
α-helix165-1706
α-helix171-172B4
α-helix172L-1743
β-strand180-18458
α-helix192-1943
α-helix1971
β-strand198-20368
β-strand206-216118
β-strand237-24268
α-helix243-2453
α-helix247-2537
β-strand26119

Molecules and chains

MoleculeChainsTypeLengthOrganismUniProt
Complement factor BAAA, BBB, CCCprotein291Homo sapiensP00751 (AlphaFold model)
Sequence of entity 1 (AAA, BBB, CCC), FASTA
>6T8U_1 Complement factor B (chains AAA, BBB, CCC)
SLSLCGMVWEHRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVDDK
EHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTIR
PICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTRKEVYIKNGDKK
GSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQ
VGVISWGVVDVCKNQKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL

Ligands and cofactors

IDNameFormulaCopies
MVZ5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amineC12 H10 Br Cl N43

Water and common crystallization additives (SO4) are not listed.

Primary citation

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. Mainolfi, N., Ehara, T., Karki, R.G. et al. J Med Chem (2020) 63:5697-5722. DOI 10.1021/acs.jmedchem.9b01870 · PubMed

Other PDB entries of the same protein (UniProt P00751 (AlphaFold model), which also has an AlphaFold model), best resolution first:

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