Structure of PDB 1a3b Chain H Binding Site BS03

Receptor Information
>1a3b 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
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETKGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
F
Ligand information
Ligand IDT29
InChIInChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
InChIKeyIRTXHWTZQUYIAV-SQNIBIBYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)CC)(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCSC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CC)(O)O
CACTVS 3.341CCC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCSC(N)=N)B(O)O
CACTVS 3.341CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCSC(N)=N)B(O)O
ACDLabs 10.04O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
FormulaC22 H34 B N5 O5 S
NameTRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
ChEMBL
DrugBank
ZINCZINC000195751183
PDB chain1a3b Chain H Residue 1 [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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PDB1a3b Bifunctional peptide boronate inhibitors of thrombin: crystallographic analysis of inhibition enhanced by linkage to an exosite 1 binding peptide.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 I174 D189 A190 G193 S195 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 I173 D193 A194 G197 S199 W221 G222
Annotation score1
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:1a3b, PDBe:1a3b, PDBj:1a3b
PDBsum1a3b
PubMed9772168
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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