Structure of PDB 1ql7 Chain A Binding Site BS02

Receptor Information
>1ql7 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 IDZEN
InChIInChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
InChIKeyZLAKCKVFSRSENR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CCN(C(=O)C4CCN(c3ccncc3)CC4)CC5
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5
CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5
FormulaC25 H27 Cl N4 O3 S
Name[4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE
ChEMBLCHEMBL270527
DrugBankDB01836
ZINCZINC000003581069
PDB chain1ql7 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ql7 Ph-Dependent Binding Modes Observed in Trypsin Crystals: Lessons for the Structure-Based Drug Design
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T98 S190 Q192 V213 W215 G216 S217 G219 C220 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		T80 S172 Q174 V191 W193 G194 S195 G196 C197 G204 V205 Y206
Annotation score1
Binding affinityMOAD: Kd=15uM
PDBbind-CN: -logKd/Ki=5.00,Kd=10uM
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:1ql7, PDBe:1ql7, PDBj:1ql7
PDBsum1ql7
PubMed11921406
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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