Structure of PDB 8kdu Chain A Binding Site BS01

Receptor Information
>8kdu 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 IDI4Q
InChIInChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
InChIKeyYQDHCCVUYCIGSW-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1
CACTVS 3.385CCOC(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1
CACTVS 3.385CCOC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)OCC)NC(=O)c1ccccc1
FormulaC15 H22 N4 O3
Nameethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
ChEMBL
DrugBank
ZINC
PDB chain8kdu Chain A Residue 301 [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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PDB8kdu Crystal structure of trypsin with its substrate
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 G193 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 G175 S177 W193 G194 G196
Annotation score1
External links
PDB RCSB:8kdu, PDBe:8kdu, PDBj:8kdu
PDBsum8kdu
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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