Structure of PDB 1t4v Chain H Binding Site BS03

Receptor Information
>1t4v Chain H (length=249) 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
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID14A
InChIInChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
InChIKeyXWIUMAPBZWNFNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N(C\C=C)C1CCCC1)c2cc(OCCCONC(=[N@H])N)cc(Cl)c2
OpenEye OEToolkits 1.5.0C=CCN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCONC(=N)N
CACTVS 3.341NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C2CCCC2
FormulaC19 H27 Cl N4 O3
NameN-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE
ChEMBLCHEMBL123440
DrugBankDB06859
ZINCZINC000032304132
PDB chain1t4v Chain H Residue 1411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t4v Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H79 Y83 W86 I209 D229 A230 C231 S235 W257 G258 E259
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 I171 D191 A192 C193 S197 W219 G220 E221
Annotation score1
Binding affinityMOAD: Ki=0.021uM
PDBbind-CN: -logKd/Ki=7.68,Ki=0.021uM
BindingDB: Ki=21nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1t4v, PDBe:1t4v, PDBj:1t4v
PDBsum1t4v
PubMed15203151
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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