Structure of PDB 1lhg Chain H Binding Site BS03

Receptor Information
>1lhg 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 IDDI5
InChIInChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
InChIKeyYKWKWNKWBGQECF-SQNIBIBYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCN)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCN)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](CCCN)B(O)O
OpenEye OEToolkits 1.5.0B(C(CCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O
FormulaC20 H31 B N4 O5
NameAC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
ChEMBL
DrugBankDB07660
ZINCZINC000169748503
PDB chain1lhg 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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PDB1lhg 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 W60D I174 A190 C191 S195 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 I171 A192 C193 S197 W219 G220 E221 G222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Ki=79nM
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
View graph for
Biological Process
External links
PDB RCSB:1lhg, PDBe:1lhg, PDBj:1lhg
PDBsum1lhg
PubMed7893672
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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