Structure of PDB 1lqe Chain A Binding Site BS02

Receptor Information
>1lqe 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 IDIMA
InChIInChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKeyUFKJQTGPBFWMGT-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1
ACDLabs 10.04O=C(NCc1ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)ccc3n4Cc5cc(C(=[N@H])N)ccc5
OpenEye OEToolkits 1.5.0C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5
FormulaC34 H36 N5 O2
Name[4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1190476
DrugBankDB02269
ZINCZINC000003815595
PDB chain1lqe Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lqe Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L99 D189 S190 C191 Q192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		L81 D171 S172 C173 Q174 W193 G194 G196 C197
Annotation score1
Binding affinityMOAD: Ki=1507nM
PDBbind-CN: -logKd/Ki=5.82,Ki=1507nM
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:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1lqe, PDBe:1lqe, PDBj:1lqe
PDBsum1lqe
PubMed12061878
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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