Structure of PDB 6i51 Chain H Binding Site BS03

Receptor Information
>6i51 Chain H (length=250) 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
Ligand information
Ligand IDF05
InChIInChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)
InChIKeyMTKKGHVQPVOXIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=NCc2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN=C2N
ACDLabs 12.01c1cccc2c1cnc2N
FormulaC8 H8 N2
Name1H-isoindol-3-amine
ChEMBLCHEMBL1617729
DrugBank
ZINCZINC000000127291
PDB chain6i51 Chain H Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i51 Fragment screening of Thrombin using a 96 member fragment library
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D189 A190 E192 S195 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D192 A193 E195 S198 V218 W220 G221 G223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198 G199
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:6i51, PDBe:6i51, PDBj:6i51
PDBsum6i51
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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