Structure of PDB 1kts Chain B Binding Site BS03

Receptor Information
>1kts Chain B (length=252) 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
GE
Ligand information
Ligand IDC24
InChIInChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
InChIKeyBGLLICFSSKPUMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=N)N
CACTVS 3.341CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4ccccn4
ACDLabs 10.04O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4
FormulaC27 H29 N7 O3
Name3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER
ChEMBLCHEMBL1231568
DrugBank
ZINCZINC000002043398
PDB chain1kts Chain B Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kts Structure-based design of novel potent nonpeptide thrombin inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D E97A N98 L99 T172 I174 D189 A190 W215 G216 E217
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 E94 N95 L96 T170 I172 D192 A193 W220 G221 E222
Annotation score1
Binding affinityMOAD: Ki=4.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198 G199
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:1kts, PDBe:1kts, PDBj:1kts
PDBsum1kts
PubMed11960487
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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