Structure of PDB 1xui Chain A Binding Site BS02
Receptor Information
>1xui Chain A (length=223) Species:
9913
(Bos taurus) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand ID
BAO
InChI
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
VVVXDHROXQUONB-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(c2nc1ccc(cc1n2)C(=[N@H])N)c3nc4ccc(C(=[N@H])N)cc4n3
CACTVS 3.341
NC(=N)c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0
c1cc2c(cc1C(=N)N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=N)N
Formula
C17 H14 N8 O
Name
BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
ChEMBL
DrugBank
DB01876
ZINC
ZINC000003871628
PDB chain
1xui Chain A Residue 246 [
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
1xui
Design of potent selective zinc-mediated serine protease inhibitors.
Resolution
1.5 Å
Binding residue
(original residue number in PDB)
H57 D189 S190 Q192 S195 V213 G219
Binding residue
(residue number reindexed from 1)
H40 D171 S172 Q174 S177 V191 G196
Annotation score
1
Binding affinity
Manual survey: Ki=19uM (9468142)
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1xui
,
PDBe:1xui
,
PDBj:1xui
PDBsum
1xui
PubMed
9468142
UniProt
P00760
|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)
[
Back to BioLiP
]