Structure of PDB 2ank Chain H Binding Site BS02

Receptor Information
>2ank 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 IDN12
InChIInChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1
InChIKeyOYDOPLZDDBTLCK-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
CACTVS 3.341NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
ACDLabs 10.04O=C(O)CNC(C(=O)NC2(C(=O)NCc1cnc(C(=[N@H])N)cc1)CCCC2)CC3CCCCC3
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)C(CC3CCCCC3)NCC(=O)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)/N
FormulaC24 H36 N6 O4
NameN-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE
ChEMBLCHEMBL207788
DrugBank
ZINCZINC000016051780
PDB chain2ank Chain H Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ank Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety
Resolution2.46 Å
Binding residue
(original residue number in PDB)		L99 D189 A190 S195 S214 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		L96 D192 A193 S198 S219 W220 G221 E222 G223
Annotation score1
Binding affinityMOAD: ic50=47.3nM
PDBbind-CN: -logKd/Ki=7.33,IC50=47.3nM
BindingDB: IC50=47.3nM
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:2ank, PDBe:2ank, PDBj:2ank
PDBsum2ank
PubMed16460939
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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