Structure of PDB 1qhr Chain B Binding Site BS02

Receptor Information
>1qhr Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQFGE
Ligand information
Ligand ID157
InChIInChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
InChIKeyFCDJKFJACUMSOZ-AXFHLTTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(C(C1)O)C(CCCCC(=N)N)C=O
ACDLabs 10.04O=CC(CCCCC(=[N@H])N)C1CCCC1O
CACTVS 3.341NC(=N)CCCC[CH](C=O)[CH]1CCC[CH]1O
CACTVS 3.341NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O
OpenEye OEToolkits 1.5.0C1C[C@@H]([C@H](C1)O)[C@@H](CCCCC(=N)N)C=O
FormulaC12 H22 N2 O2
Name6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE;
GR157368
ChEMBLCHEMBL1229657
DrugBankDB06861
ZINCZINC000015894724
PDB chain1qhr Chain B Residue 500 [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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PDB1qhr Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 W60D W148 D189 A190 C191 E192 G193 S195 V213 G216
Binding residue
(residue number reindexed from 1)		H43 W50 W148 D199 A200 C201 E202 G203 S205 V225 G228
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,IC50=130nM
BindingDB: IC50=130nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H43 D99 E202 G203 D204 S205 G206
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:1qhr, PDBe:1qhr, PDBj:1qhr
PDBsum1qhr
PubMed10387040
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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