Structure of PDB 6qmr Chain F Binding Site BS01

Receptor Information
>6qmr Chain F (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGK
VQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKAT
LGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLD
RATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSG
SRVCGNRKKPGIYTRVASYAAWIDSVL
Ligand information
Ligand IDJ6T
InChIInChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1
InChIKeyXHLXBWRISOPXQB-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
CACTVS 3.385N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)C(CO)N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N
FormulaC23 H23 N O4
Name2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
ChEMBLCHEMBL4548070
DrugBank
ZINC
PDB chain6qmr Chain F 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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PDB6qmr Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C42 H57 D189 S190 C191 K192 G193 S195 V213 T214 S215 R218 C220 G226
Binding residue
(residue number reindexed from 1)		C26 H41 D177 S178 C179 K180 G181 S183 V197 T198 S199 R202 C204 G211
Annotation score1
Binding affinityMOAD: ic50=0.012uM
BindingDB: IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H41 D89 K180 G181 D182 S183
Enzyme Commision number 3.4.21.46: complement factor D.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6qmr, PDBe:6qmr, PDBj:6qmr
PDBsum6qmr
PubMed30995036
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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