Structure of PDB 1gbt Chain A Binding Site BS02
Receptor Information
>1gbt Chain A (length=223) Species:
9913
(Bos taurus) [
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand ID
GBS
InChI
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKey
SXTSBZBQQRIYCU-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
[H]/N=C(\N)/Nc1ccc(cc1)C(=O)O
CACTVS 3.385
NC(=N)Nc1ccc(cc1)C(O)=O
ACDLabs 12.01
NC(=N)Nc1ccc(cc1)C(=O)O
OpenEye OEToolkits 2.0.7
c1cc(ccc1C(=O)O)NC(=N)N
Formula
C8 H9 N3 O2
Name
4-carbamimidamidobenzoic acid;
Nafamostat, bound form
ChEMBL
CHEMBL20767
DrugBank
DB02459
ZINC
ZINC000000155851
PDB chain
1gbt Chain A Residue 704 [
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Receptor-Ligand Complex Structure
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PDB
1gbt
Structure of an acyl-enzyme intermediate during catalysis: (guanidinobenzoyl)trypsin.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
D189 S190 C191 Q192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)
D171 S172 C173 Q174 S177 S192 W193 G194 G196
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=2.00,Ki=10mM
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1gbt
,
PDBe:1gbt
,
PDBj:1gbt
PDBsum
1gbt
PubMed
2252895
UniProt
P00760
|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)
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