Structure of PDB 6ysj Chain H Binding Site BS04

Receptor Information

>6ysj Chain H (length=250) Species: 9606 (Homo sapiens)

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF

Ligand information

• Ligand ID: 47A
• InChI: InChI=1S/C8H8BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
• InChIKey: ZQFATRVLQKIVTH-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NCC(=O)c1ccc(Br)cc1
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C(=O)CN)Br
  ACDLabs 12.01: O=C(c1ccc(Br)cc1)CN
• Formula: C8 H8 Br N O
• Name: 2-amino-1-(4-bromophenyl)ethanone
• ChEMBL: CHEMBL1851811
• ZINC: ZINC000053278228
• PDB chain: 6ysj Chain H Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ysj Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): Y60A R97 E97A N98 W215
• Binding residue (residue number reindexed from 1): Y47 R93 E94 N95 W220
• Annotation score: 1

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

External links

• PDB: RCSB:6ysj, PDBe:6ysj, PDBj:6ysj
• PDBsum: 6ysj
• UniProt: P00734|THRB_HUMAN Prothrombin (Gene Name=F2)