Structure of PDB 6yn9 Chain A Binding Site BS01

Receptor Information
>6yn9 Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLT
EYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSE
NCLCVQNILKLMQEKETGLNVFLLDMCRVTANIVFGYATCEAFEIQHSGL
ANGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSE
KRALTDPIQGTEYSAESLVRNLQWAKAHELPESMCLKFDCGVQIQLGFAA
EFSNVMIIYTSIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGS
YLVSKDLPKHCLYTRLSSLQKLKEHLVFTVCLSYQYSGLEDTVEDKQEVN
VGKPLIAKL
Ligand information
Ligand IDOZQ
InChIInChI=1S/C22H23NO5S/c1-4-15-7-6-8-16(5-2)21(15)23-29(26,27)20-10-9-17(11-14(20)3)19-12-18(13-28-19)22(24)25/h6-13,23H,4-5H2,1-3H3,(H,24,25)
InChIKeySECRWZHINJOGSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cccc(c1NS(=O)(=O)c2ccc(cc2C)c3cc(co3)C(=O)O)CC
CACTVS 3.385CCc1cccc(CC)c1N[S](=O)(=O)c2ccc(cc2C)c3occ(c3)C(O)=O
FormulaC22 H23 N O5 S
Name5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6yn9 Chain A Residue 801 [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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PDB6yn9 Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity
Resolution2.558 Å
Binding residue
(original residue number in PDB)		A345 V381 L383 E390 N393 L401 Q676 I712 L715
Binding residue
(residue number reindexed from 1)		A8 V44 L46 E53 N56 L64 Q320 I356 L359
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6yn9, PDBe:6yn9, PDBj:6yn9
PDBsum6yn9
PubMed
UniProtQ9UDY8|MALT1_HUMAN Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (Gene Name=MALT1)

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