Structure of PDB 3dt0 Chain H Binding Site BS03

Receptor Information
>3dt0 Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID16U
InChIInChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyPQUULPKGCNPPBX-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2
CACTVS 3.370CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 1.7.0CC(C)CCC(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl
CACTVS 3.370CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 1.7.0CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl
FormulaC18 H25 Cl N2 O2
NameN-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
ChEMBLCHEMBL1229677
DrugBankDB06868
ZINCZINC000039137935
PDB chain3dt0 Chain H Residue 901 [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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PDB3dt0 Understanding Thrombin Inhibition
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 W60D A190 S195 V213 S214 W215 G216 F227
Binding residue
(residue number reindexed from 1)		H43 W50 A192 S197 V217 S218 W219 G220 F231
Annotation score1
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:3dt0, PDBe:3dt0, PDBj:3dt0
PDBsum3dt0
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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