Structure of PDB 3uwj Chain H Binding Site BS04

Receptor Information
>3uwj Chain H (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
G
Ligand information
Ligand IDTIF
InChIInChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
InChIKeyDQTHQWDHVZBQHX-PKTZIBPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc3ccccc3)\N
CACTVS 3.370CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
FormulaC26 H35 N5 O4 S
NameN-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBLCHEMBL1809234
DrugBank
ZINCZINC000072179565
PDB chain3uwj Chain H Residue 303 [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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PDB3uwj Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E97A N98 L99 I174 W215
Binding residue
(residue number reindexed from 1)		E94 N95 L96 I172 W220
Annotation score1
Binding affinityBindingDB: Ki=0.891nM
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:3uwj, PDBe:3uwj, PDBj:3uwj
PDBsum3uwj
PubMed22612268
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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