Structure of PDB 1bio Chain A Binding Site BS01

Receptor Information
>1bio 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 IDSOA
InChIInChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
InChIKeyVYFOAVADNIHPTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CO)N
ACDLabs 10.04OCc1ccccc1N
CACTVS 3.341Nc1ccccc1CO
FormulaC7 H9 N O
NameISATOIC ANHYDRIDE
ChEMBLCHEMBL1235999
DrugBankDB03058
ZINCZINC000000331680
PDB chain1bio Chain A Residue 244 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bio Structures of native and complexed complement factor D: implications of the atypical His57 conformation and self-inhibitory loop in the regulation of specific serine protease activity.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C191 K192 S195 S215 R218
Binding residue
(residue number reindexed from 1)		C179 K180 S183 S199 R202
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.54,IC50=2.9uM
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
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Cellular Component
External links
PDB RCSB:1bio, PDBe:1bio, PDBj:1bio
PDBsum1bio
PubMed9753554
UniProtP00746|CFAD_HUMAN Complement factor D (Gene Name=CFD)

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