Structure of PDB 1lhf Chain H Binding Site BS03

Receptor Information
>1lhf 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 IDDI4
InChIInChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
InChIKeyAILSWIBFGYYZTK-AABGKKOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O
ACDLabs 10.04O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
OpenEye OEToolkits 1.5.0B([C@H](CCCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCCN)B(O)O
FormulaC22 H35 B N4 O5
NameAC-(D)PHE-PRO-BOROHOMOLYS-OH
ChEMBL
DrugBankDB07659
ZINCZINC000169748502
PDB chain1lhf Chain H Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1lhf Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 W60D L99 I174 D189 A190 C191 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H43 W50 L96 I171 D191 A192 C193 S197 S218 W219 G220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,Ki=8.1nM
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:1lhf, PDBe:1lhf, PDBj:1lhf
PDBsum1lhf
PubMed7893672
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

[Back to BioLiP]