Structure of PDB 6qmt Chain A Binding Site BS01

Receptor Information
>6qmt Chain A (length=230) 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
SRVCGNRKKPGIYTRVASYAAWIDSVLASA
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 A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L41 C42 H57 D61 D189 S190 C191 K192 G193 S195 S215 R218 C220
Binding residue
(residue number reindexed from 1)		L25 C26 H41 D45 D177 S178 C179 K180 G181 S183 S199 R202 C204
Annotation score1
Binding affinityMOAD: ic50=0.12uM
PDBbind-CN: -logKd/Ki=6.92,IC50=0.120uM
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 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:6qmt, PDBe:6qmt, PDBj:6qmt
PDBsum6qmt
PubMed30995036
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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