Structure of PDB 8dea Chain D Binding Site BS01

Receptor Information
>8dea Chain D (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEGKVQVL
LGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPA
VRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATC
NTERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIY
TRVASYAAWIDSVLASA
Ligand information
Ligand IDR7X
InChIInChI=1S/C20H20BrN3O3/c1-13(25)15-6-2-5-14(11-15)12-19(26)24-10-4-7-16(24)20(27)23-18-9-3-8-17(21)22-18/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,22,23,27)/t16-/m0/s1
InChIKeyQSBZTVCVCZZWLK-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)c1cccc(c1)CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(n3)Br
OpenEye OEToolkits 2.0.7CC(=O)c1cccc(c1)CC(=O)N2CCCC2C(=O)Nc3cccc(n3)Br
CACTVS 3.385CC(=O)c1cccc(CC(=O)N2CCC[CH]2C(=O)Nc3cccc(Br)n3)c1
CACTVS 3.385CC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(Br)n3)c1
ACDLabs 12.01O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(c1)C(C)=O
FormulaC20 H20 Br N3 O3
Name1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide
ChEMBLCHEMBL5218908
DrugBank
ZINC
PDB chain8dea Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8dea Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.
Resolution2.214 Å
Binding residue
(original residue number in PDB)		L25 C26 I130 R137 C179 K180 G181 S183 S199 S201 R202
Binding residue
(residue number reindexed from 1)		L25 C26 I126 R133 C166 K167 G168 S170 S186 S188 R189
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dea, PDBe:8dea, PDBj:8dea
PDBsum8dea
PubMed36272185
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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