Structure of PDB 6ftz Chain A Binding Site BS01

Receptor Information
>6ftz Chain A (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 IDE7E
InChIInChI=1S/C17H16N4O2/c18-9-10-3-1-4-11(7-10)20-17(23)12-5-2-6-14-13(12)8-15(21-14)16(19)22/h1-8,21H,9,18H2,(H2,19,22)(H,20,23)
InChIKeyBDFMFQJHWMAJCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O)N)CN
CACTVS 3.385NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1
FormulaC17 H16 N4 O2
Name~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide
ChEMBLCHEMBL4170489
DrugBank
ZINC
PDB chain6ftz 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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PDB6ftz Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 K192 S195 V213 S215 R218
Binding residue
(residue number reindexed from 1)		D177 S178 C179 K180 S183 V197 S199 R202
Annotation score1
Binding affinityMOAD: Kd=1000uM
PDBbind-CN: -logKd/Ki=3.00,Kd=1000uM
BindingDB: Kd=1000000nM
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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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ftz, PDBe:6ftz, PDBj:6ftz
PDBsum6ftz
PubMed29795765
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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