Structure of PDB 6qsw Chain AAA Binding Site BS01

Receptor Information
>6qsw Chain AAA (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSLCGMVDYHKQPWQAKISVIGHESCMGAVVSEYFVLTAAHCFSIKVSVG
GEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTI
RPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTR
KEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADP
NTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCVPAHARDFHINLFQVLP
WLKEKLQDEDLGFL
Ligand information
Ligand IDJGT
InChIInChI=1S/C14H14BrN3/c1-9-8-12(15)13(18-14-16-6-7-17-14)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)
InChIKeyUYAOIRISFNRFCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(Br)c(NC2=NCCN2)c3ccccc13
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1cccc2)NC3=NCCN3)Br
FormulaC14 H14 Br N3
Name~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
ChEMBLCHEMBL4636550
DrugBank
ZINC
PDB chain6qsw Chain AAA Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qsw Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Y99 P172D Y172F R192 S214 W215 G216 V217 V218
Binding residue
(residue number reindexed from 1)		Y81 P172 Y174 R204 S226 W227 G228 V229 V230
Annotation score1
Binding affinityBindingDB: IC50=6600nM,Kd=10000nM
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:6qsw, PDBe:6qsw, PDBj:6qsw
PDBsum6qsw
PubMed30926668
UniProtP00751|CFAB_HUMAN Complement factor B (Gene Name=CFB)

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