Structure of PDB 1uvu Chain H Binding Site BS02

Receptor Information
>1uvu Chain H (length=244) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDI
ALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETVQP
SVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGG
PFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKWKVI
Ligand information
Ligand IDDCH
InChIInChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3
InChIKeyLOYXUXZQQVEADT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)OC4CCNC4
CACTVS 3.341CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
OpenEye OEToolkits 1.5.0CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O[C@H]4CCNC4
ACDLabs 10.04O=C(OCC)C(c2ccc(OC1CCNC1)cc2)Cc4cc3cc(ccc3cc4)C(N)N
CACTVS 3.341CCOC(=O)[CH](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
FormulaC26 H31 N3 O3
Name3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
ChEMBL
DrugBankDB07639
ZINC
PDB chain1uvu Chain H Residue 1 [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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PDB1uvu Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 E192 S195 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H43 D192 A193 E195 S198 S219 W220 G221 G223 C224
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,Ki=10uM
Enzymatic activity
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1uvu, PDBe:1uvu, PDBj:1uvu
PDBsum1uvu
PubMed8939759
UniProtP00735|THRB_BOVIN Prothrombin (Gene Name=F2)

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