Structure of PDB 4e7r Chain G Binding Site BS03

Receptor Information
>4e7r Chain G (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 ID0NW
InChIInChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1
InChIKeyZLCINVZAICQINL-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl
CACTVS 3.370NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/N
CACTVS 3.370NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
ACDLabs 12.01O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])N)c4
FormulaC29 H33 Cl2 N5 O3 S
Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
ChEMBLCHEMBL3219079
DrugBank
ZINCZINC000098207840
PDB chain4e7r Chain G Residue 1302 [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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PDB4e7r New 3-amidinophenylalanine-derived inhibitors of matriptase
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H1057 Y1060A W1060D N1098 L1099 D1189 A1190 C1191 E1192 S1195 V1213 W1215 G1216 E1217 G1219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 N95 L96 D192 A193 C194 E195 S198 V218 W220 G221 E222 G223
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:4e7r, PDBe:4e7r, PDBj:4e7r
PDBsum4e7r
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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