Structure of PDB 6qmt Chain B Binding Site BS01

Receptor Information
>6qmt Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGK
VQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKAT
LGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLD
RATCNRGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCG
NRKKPGIYTRVASYAAWIDSVLAS
Ligand information
Ligand IDJ7B
InChIInChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
InChIKeyVEQODTWEXCBUAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN
CACTVS 3.385NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
FormulaC22 H20 N2 O3
Name2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
ChEMBLCHEMBL4475961
DrugBank
ZINCZINC000223802946
PDB chain6qmt Chain B 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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PDB6qmt Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 C191 K192 G193 S195 T214 S215 R218 C220
Binding residue
(residue number reindexed from 1)		H41 D172 S173 C174 K175 G176 S178 T193 S194 R197 C199
Annotation score1
Binding affinityMOAD: ic50=0.12uM
BindingDB: IC50=120nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H41 D89 K175 G176 D177 S178
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:6qmt, PDBe:6qmt, PDBj:6qmt
PDBsum6qmt
PubMed30995036
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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