Structure of PDB 1qbn Chain A Binding Site BS03

Receptor Information
>1qbn 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 ID688
InChIInChI=1S/C22H17N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-11,28H,(H3,23,24)(H,25,26)(H,29,30)
InChIKeyILFWHJBPGCBXAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)Oc3cccc(c3)c4nccn4
CACTVS 3.341NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)c4[nH]ccn4)n2)C(O)=O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Oc2cc(cc(n2)Oc3cc(ccc3O)C(=N)N)C(=O)O)c4[nH]ccn4
FormulaC22 H17 N5 O5
Name2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID;
ZK-806688
ChEMBL
DrugBank
ZINCZINC000038241338
PDB chain1qbn Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qbn Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N85 D177 S178 Q180 W199 G200 G202 C203
Binding residue
(residue number reindexed from 1)		N79 D171 S172 Q174 W193 G194 G196 C197
Annotation score1
Binding affinityMOAD: Ki=1400nM
PDBbind-CN: -logKd/Ki=5.85,Ki=1400nM
Enzymatic activity
Catalytic site (original residue number in PDB) H46 D90 Q180 G181 D182 S183 G184
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
View graph for
Cellular Component
External links
PDB RCSB:1qbn, PDBe:1qbn, PDBj:1qbn
PDBsum1qbn
PubMed10417407
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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