Structure of PDB 6rav Chain BBB Binding Site BS01

Receptor Information
>6rav 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]
SLCGMVWDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVD
DKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIK
LKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKAL
FVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFL
CTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCVPAHAR
DFHINLFQVLPWLKEKLQDEDLGFL
Ligand information
Ligand IDJGQ
InChIInChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
InChIKeyRENRQMCACQEWFC-UGKGYDQZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C
OpenEye OEToolkits 2.0.7CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C
CACTVS 3.385CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O
FormulaC25 H30 N2 O4
Name4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
ChEMBLCHEMBL4594448
DrugBankDB16200
ZINCZINC000223246892
PDB chain6rav Chain BBB Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rav Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H57 E97I Y99 P172D Y172F T190 C191 R192 S195 W215 G216 V217 V218 D218A
Binding residue
(residue number reindexed from 1)		H45 E90 Y92 P183 Y185 T213 C214 R215 S218 W238 G239 V240 V241 D242
Annotation score1
Binding affinityBindingDB: Kd=7.9nM,IC50=0.01nM
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:6rav, PDBe:6rav, PDBj:6rav
PDBsum6rav
PubMed30926668
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

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