Structure of PDB 5ugd Chain A Binding Site BS01

Receptor Information
>5ugd Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSFDCGKPQVEPKKCPVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISP
EWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRK
DIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAG
LLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPL
VCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN
Ligand information
Ligand ID89S
InChIInChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)/t25-,27-,29-/m0/s1
InChIKeyZBCXDUNUUKRQSV-RWPDHJIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[CH]3CC[CH](CN)CC3
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN
CACTVS 3.385CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3
ACDLabs 12.01CCCCCCCCNC(=O)C(NC(=O)C1CCC(CN)CC1)Cc2ccc(cc2)OCc3ccncc3
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN
FormulaC31 H46 N4 O3
NameNalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide
ChEMBLCHEMBL3753862
DrugBank
ZINC
PDB chain5ugd Chain A Residue 801 [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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PDB5ugd X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		F587 C588 H603 D735 S736 C737 Q738 G739 S741 T759 G762
Binding residue
(residue number reindexed from 1)		F42 C43 H58 D190 S191 C192 Q193 G194 S196 T214 G217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.62,IC50=0.24uM
BindingDB: IC50=240nM
Enzymatic activity
Catalytic site (original residue number in PDB) H603 D646 Q738 G739 D740 S741 G742
Catalytic site (residue number reindexed from 1) H58 D101 Q193 G194 D195 S196 G197
Enzyme Commision number 3.4.21.7: plasmin.
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:5ugd, PDBe:5ugd, PDBj:5ugd
PDBsum5ugd
PubMed29296720
UniProtP00747|PLMN_HUMAN Plasminogen (Gene Name=PLG)

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