Structure of PDB 1k1l Chain A Binding Site BS02

Receptor Information
>1k1l 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 IDFD3
InChIInChI=1S/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)/t22-/m0/s1
InChIKeyZVDMTWWOKZXJOE-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)N
CACTVS 3.341NC(=N)c1cccc(C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
CACTVS 3.341NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
ACDLabs 10.04O=C(N1CCNCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
FormulaC24 H27 N5 O3 S
NameN-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE
ChEMBLCHEMBL1161244
DrugBank
ZINCZINC000002043468
PDB chain1k1l Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1k1l Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L99 D189 S190 C191 Q192 W215 G216 S217 G219
Binding residue
(residue number reindexed from 1)		L81 D171 S172 C173 Q174 W193 G194 S195 G196
Annotation score1
Binding affinityMOAD: Kd=125nM
PDBbind-CN: -logKd/Ki=6.90,Kd=125nM
BindingDB: Ki=220nM
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:1k1l, PDBe:1k1l, PDBj:1k1l
PDBsum1k1l
PubMed11676542
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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