Structure of PDB 1hut Chain H Binding Site BS02

Receptor Information
>1hut Chain H (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
FGE
Ligand information
Ligand ID0G7
InChIInChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1
InChIKeyKWPACVJPAFGBEQ-IKGGRYGDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
ACDLabs 12.01O=C(NC(C(=O)CCl)CCCNC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
FormulaC21 H31 Cl N6 O3
NameD-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide;
d-Phe-Pro-Arg chloromethylketone (PPACK)
ChEMBLCHEMBL307440
DrugBank
ZINCZINC000026376363
PDB chain1hut 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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PDB1hut The structure of alpha-thrombin inhibited by a 15-mer single-stranded DNA aptamer.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D N98 L99 I174 D189 A190 C191 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 N95 L96 I173 D193 A194 C195 S199 S220 W221 G222
Annotation score1
Binding affinityBindingDB: IC50=1.5nM
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:1hut, PDBe:1hut, PDBj:1hut
PDBsum1hut
PubMed8102368
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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