Structure of PDB 1aht Chain H Binding Site BS03

Receptor Information
>1aht Chain H (length=251) 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
G
Ligand information
Ligand IDAPA
InChIInChI=1S/C10H12N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4,8,13H,5H2,(H3,11,12)(H,14,15)/t8-/m0/s1
InChIKeyFAFAPKBWTCDDJC-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)C[C@@H](C(=O)O)O)\N
CACTVS 3.370NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1
CACTVS 3.370NC(=N)c1ccc(C[CH](O)C(O)=O)cc1
ACDLabs 12.01O=C(O)C(O)Cc1ccc(cc1)C(=[N@H])N
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(C(=O)O)O)C(=N)N
FormulaC10 H12 N2 O3
Name(2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
ChEMBL
DrugBank
ZINCZINC000015277701
PDB chain1aht Chain H Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aht Crystal structure of human alpha-thrombin complexed with hirugen and p-amidinophenylpyruvate at 1.6 A resolution.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 C191 E192 G193 S195 V213 W215
Binding residue
(residue number reindexed from 1)		H43 D192 A193 C194 E195 G196 S198 V218 W220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.21,Ki=0.62uM
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:1aht, PDBe:1aht, PDBj:1aht
PDBsum1aht
PubMed7574675
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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