Structure of PDB 1k1j Chain A Binding Site BS02

Receptor Information
>1k1j 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 IDFD2
InChIInChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
InChIKeyJJLGQWCKMHPBEB-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)\N
CACTVS 3.341COC(=O)[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
ACDLabs 10.04O=C(N1CCC(C(=O)OC)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)N
CACTVS 3.341COC(=O)[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
FormulaC27 H30 N4 O5 S
NameN-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER
ChEMBLCHEMBL343892
DrugBankDB01745
ZINCZINC000012501050
PDB chain1k1j 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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PDB1k1j Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 L99 D189 S190 S195 W215 G216 S217 G219
Binding residue
(residue number reindexed from 1)		H40 L81 D171 S172 S177 W193 G194 S195 G196
Annotation score1
Binding affinityMOAD: Kd=28nM
PDBbind-CN: -logKd/Ki=7.55,Kd=28nM
BindingDB: Ki=36nM
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:1k1j, PDBe:1k1j, PDBj:1k1j
PDBsum1k1j
PubMed11676542
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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