Structure of PDB 6fug Chain E Binding Site BS01

Receptor Information
>6fug Chain E (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEGKVQVL
LGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPA
VRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATC
NTERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTVCGNRKKPGIYTRVA
SYAAWIDSVLASA
Ligand information
Ligand IDE85
InChIInChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)
InChIKeyOUMZUIUUJCKLOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN
CACTVS 3.385NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
FormulaC18 H17 N7 O
Name3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
ChEMBLCHEMBL4176772
DrugBank
ZINC
PDB chain6fug Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fug Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		H146 S190 C191 K192 C220
Binding residue
(residue number reindexed from 1)		H129 S165 C166 K167 C187
Annotation score1
Binding affinityMOAD: Kd=50uM
BindingDB: IC50=20000nM,Kd=50000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D85 K167 G168 D169 S170 G171
Enzyme Commision number 3.4.21.46: complement factor D.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0006956 complement activation
GO:0006957 complement activation, alternative pathway
GO:0009617 response to bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031093 platelet alpha granule lumen
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fug, PDBe:6fug, PDBj:6fug
PDBsum6fug
PubMed29795765
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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