Structure of PDB 1k1i Chain A Binding Site BS02

Receptor Information
>1k1i 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 IDFD1
InChIInChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1
InChIKeyGNANSBQAIRJZPA-XZOQPEGZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCCC[C@@H]2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)/N
CACTVS 3.341NC(=N)c1cccc(C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCC[CH]4C(O)=O)c1
ACDLabs 10.04O=C(N1C(C(=O)O)CCCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)N
CACTVS 3.341NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCC[C@@H]4C(O)=O)c1
FormulaC26 H28 N4 O5 S
NameN-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANINYL)-D-PIPECOLINIC ACID
ChEMBLCHEMBL1161253
DrugBankDB04238
ZINCZINC000003834144
PDB chain1k1i 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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PDB1k1i 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 D189 S190 S195 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 D171 S172 S177 V191 W193 G194 G196
Annotation score1
Binding affinityMOAD: Kd=264nM
PDBbind-CN: -logKd/Ki=6.58,Kd=264nM
BindingDB: Ki=99999999999999nM
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:1k1i, PDBe:1k1i, PDBj:1k1i
PDBsum1k1i
PubMed11676542
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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