Structure of PDB 4abd Chain A Binding Site BS02
Receptor Information
>4abd Chain A (length=223) Species:
9913
(Bos taurus) [
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand ID
SW2
InChI
InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2
InChIKey
XLBYUDUEHVKUKQ-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
NCc1cccc(c1)n2cccc2
OpenEye OEToolkits 1.7.2
c1ccn(c1)c2cccc(c2)CN
ACDLabs 12.01
c1ccc(cc1CN)n2cccc2
Formula
C11 H12 N2
Name
1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
ChEMBL
DrugBank
ZINC
ZINC000000158963
PDB chain
4abd Chain A Residue 1252 [
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Receptor-Ligand Complex Structure
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PDB
4abd
The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
Resolution
1.25 Å
Binding residue
(original residue number in PDB)
D189 S190 C191 Q192 V213 W215 G219
Binding residue
(residue number reindexed from 1)
D171 S172 C173 Q174 V191 W193 G196
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=4.40,Kd=40uM
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)
H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number
3.4.21.4
: trypsin.
Gene Ontology
Molecular Function
GO:0004175
endopeptidase activity
GO:0004252
serine-type endopeptidase activity
GO:0005515
protein binding
GO:0008236
serine-type peptidase activity
GO:0046872
metal ion binding
GO:0097655
serpin family protein binding
Biological Process
GO:0006508
proteolysis
GO:0007586
digestion
Cellular Component
GO:0005576
extracellular region
GO:0005615
extracellular space
GO:0097180
serine protease inhibitor complex
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4abd
,
PDBe:4abd
,
PDBj:4abd
PDBsum
4abd
PubMed
22187139
UniProt
P00760
|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)
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