Structure of PDB 6yn3 Chain H Binding Site BS03

Receptor Information
>6yn3 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 IDHBD
InChIInChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
InChIKeyQXSAKPUBHTZHKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N)O
ACDLabs 10.04O=C(c1ccc(O)cc1)N
CACTVS 3.341NC(=O)c1ccc(O)cc1
FormulaC7 H7 N O2
Name4-HYDROXYBENZAMIDE
ChEMBLCHEMBL123617
DrugBank
ZINCZINC000000157088
PDB chain6yn3 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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PDB6yn3 Thrombin in complex with 4-hydroxybenzamide (j89)
Resolution1.49 Å
Binding residue
(original residue number in PDB)		D189 A190 E192 S195 V213 W215 G216
Binding residue
(residue number reindexed from 1)		D192 A193 E195 S198 V218 W220 G221
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:6yn3, PDBe:6yn3, PDBj:6yn3
PDBsum6yn3
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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