Structure of PDB 2anm Chain H Binding Site BS01

Receptor Information
>2anm 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 IDCDO
InChIInChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1
InChIKeyDSEQCUGXKCOSSU-MOPGFXCFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)C(NCC(=O)O)CC2CCCCC2
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cn1)CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH]2C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
FormulaC23 H32 N6 O4
Name2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID
ChEMBLCHEMBL377681
DrugBank
ZINCZINC000034016419
PDB chain2anm Chain H Residue 1001 [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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PDB2anm Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 Y60A D189 A190 S195 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 D192 A193 S198 W220 G221 E222 G223
Annotation score1
Binding affinityMOAD: ic50=1.8nM
PDBbind-CN: -logKd/Ki=8.74,IC50=1.8nM
BindingDB: IC50=1nM
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:2anm, PDBe:2anm, PDBj:2anm
PDBsum2anm
PubMed16460939
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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