Structure of PDB 2bxu Chain H Binding Site BS03

Receptor Information
>2bxu 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETKGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
F
Ligand information
Ligand IDC1D
InChIInChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1
InChIKeyMQHPMJMCBRFLML-GGZDVPIDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O
CACTVS 3.341C[CH]1N[CH](N)CC[CH]1CNCCN2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
CACTVS 3.341C[C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
ACDLabs 10.04FC(F)(c1ncccc1)CNC2=NC=C(Cl)N(C2O)CCNCC3C(NC(N)CC3)C
FormulaC20 H30 Cl F2 N7 O
Name1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
ChEMBL
DrugBankDB07515
ZINC
PDB chain2bxu Chain H Residue 1246 [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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PDB2bxu Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D N98 Y134 D189 A190 E192 S195 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 N95 Y134 D193 A194 E196 S199 W221 G222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Ki=70nM
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:2bxu, PDBe:2bxu, PDBj:2bxu
PDBsum2bxu
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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