Structure of PDB 6t55 Chain H Binding Site BS03

Receptor Information
>6t55 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 ID02N
InChIInChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
InChIKeyHMTSWYPNXFHGEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NCc1ccc(cc1)C
CACTVS 3.370Cc1ccc(CN)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CN
FormulaC8 H11 N
Name1-(4-methylphenyl)methanamine
ChEMBLCHEMBL273483
DrugBank
ZINCZINC000001680684
PDB chain6t55 Chain H Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t55 Thrombin in Complex with Methylbenzylamine
Resolution1.39 Å
Binding residue
(original residue number in PDB)		D189 A190 E192 V213 W215 G216 G219 F227
Binding residue
(residue number reindexed from 1)		D192 A193 E195 V218 W220 G221 G223 F232
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:6t55, PDBe:6t55, PDBj:6t55
PDBsum6t55
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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