Structure of PDB 1uvs Chain H Binding Site BS02

Receptor Information
>1uvs Chain H (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRRYERNIEKISMLEKIYIHPRYNWRNLDRDIAL
MKLKPVAFSDYIHPVCLPDRTAASLLQAGYKGRVTGWGNLKETPSVLQVV
NLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKS
PFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
Ligand information
Ligand IDI11
InChIInChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1
InChIKeyKMUXFASJKPVMGU-HXUWFJFHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH+]ccc1NCC[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3
CACTVS 3.341O=C(CN[S](=O)(=O)C1CCCCC1)N[CH](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3
ACDLabs 10.04O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)C2CCCCC2)CCNc3cc[nH+]cc3
OpenEye OEToolkits 1.5.0c1c[nH+]ccc1NCCC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3
CACTVS 3.341O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3
FormulaC22 H36 N5 O4 S
Name[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE
ChEMBL
DrugBankDB07934
ZINC
PDB chain1uvs Chain H Residue 11 [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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PDB1uvs Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y60A W60D L99 I174 D189 A190 W215 G216 G219
Binding residue
(residue number reindexed from 1)		Y47 W50 L94 I166 D186 A187 W214 G215 G217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,Ki=4uM
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:1uvs, PDBe:1uvs, PDBj:1uvs
PDBsum1uvs
PubMed8939759
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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