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Structure of PDB 6fuj Chain C Binding Site BS01

Receptor Information >6fuj Chain C (length=228) 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 SRVCGNRKKPGIYTRVASYAAWIDSVLA

Ligand information Ligand ID E8B InChI InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21) InChIKey ZTMBFIOZACRTLO-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN CACTVS 3.385 CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2 Formula C18 H22 N2 O Name ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide ChEMBL CHEMBL4170258 DrugBank ZINC PDB chain 6fuj Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6fuj Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. Resolution 2.25 Å Binding residue (original residue number in PDB) H57 S190 C191 K192 S195 S215 Binding residue (residue number reindexed from 1) H41 S178 C179 K180 S183 S199 Annotation score 1 Binding affinity MOAD: ic50=120uM BindingDB: IC50=120000nM,Kd=120000nM

Enzymatic activity Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196 Catalytic site (residue number reindexed from 1) H41 D89 K180 G181 D182 S183 G184 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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