Structure of PDB 1a61 Chain H Binding Site BS03

Receptor Information
>1a61 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID00N
InChIInChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1
InChIKeyLWWRAASQNZOVDU-GSRZOBFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sccn4
ACDLabs 12.01O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)NC(CCCNC(=N)N)C(c4nccs4)O)N
CACTVS 3.370NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sccn4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](c4nccs4)O)N
FormulaC24 H34 N8 O3 S
Name(1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide;
MOL-127
ChEMBL
DrugBank
ZINCZINC000098207724
PDB chain1a61 Chain H Residue 372 [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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PDB1a61 Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)
H57 Y60A W60D D189 G193 D194 S195 W215 G216
Binding residue
(residue number reindexed from 1)
H43 Y47 W50 D191 G195 D196 S197 W219 G220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.62,Ki=2.4nM
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

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Molecular Function

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Biological Process
External links
PDB RCSB:1a61, PDBe:1a61, PDBj:1a61
PDBsum1a61
PubMed10212123
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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