Structure of PDB 1lhe Chain H Binding Site BS03

Receptor Information
>1lhe Chain H (length=249) 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
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDDI3
InChIInChI=1S/C22H34BN5O5/c1-15(29)26-17(14-16-8-3-2-4-9-16)22(31)28-13-7-10-18(28)21(30)27-19(23(32)33)11-5-6-12-20(24)25/h2-4,8-9,17-19,32-33H,5-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t17-,18+,19+/m1/s1
InChIKeyHRJAZDKYNLOJRB-QYZOEREBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCC(N)=N)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCCC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCC(N)=N)B(O)O
OpenEye OEToolkits 1.5.0B(C(CCCCC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O
ACDLabs 10.04O=C(NC(B(O)O)CCCCC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
FormulaC22 H34 B N5 O5
NameAC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
ChEMBL
DrugBank
ZINCZINC000195813491
PDB chain1lhe Chain H Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lhe Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H57 Y60A N98 L99 I174 D189 A190 C191 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 N95 L96 I171 D191 A192 C193 S197 W219 G220 G222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.54,Ki=0.29nM
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:1lhe, PDBe:1lhe, PDBj:1lhe
PDBsum1lhe
PubMed7893672
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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