Structure of PDB 2feq Chain H Binding Site BS03

Receptor Information
>2feq 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand ID34P
InChIInChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1
InChIKeyMIEXIWNUQBMNML-ZBFHGGJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5[H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
OpenEye OEToolkits 1.7.5c1c(nc(s1)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N
ACDLabs 12.01O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
CACTVS 3.385NC(=N)c1csc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)n1
CACTVS 3.385NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1
FormulaC21 H32 N6 O4 S
NameN-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
ChEMBL
DrugBank
ZINCZINC000016052024
PDB chain2feq Chain H Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2feq Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety
Resolution2.44 Å
Binding residue
(original residue number in PDB)		D189 A190 S195 S214 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		D192 A193 S198 S219 W220 G221 E222 G223
Annotation score1
Binding affinityMOAD: ic50=1.39nM
PDBbind-CN: -logKd/Ki=8.86,IC50=1.39nM
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:2feq, PDBe:2feq, PDBj:2feq
PDBsum2feq
PubMed16517159
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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