Structure of PDB 4i1r Chain A Binding Site BS01

Receptor Information
>4i1r Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLT
EYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSE
NCLCVQNILKLMQEKETGLNVFLLDMCRKTANIVFGYATCQGASGLANGI
FMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEKRAL
TDPIQSLVRNLQWAKAHELPESMCLKFDCGVQIQLGFAAEFSNVMIIYTS
IVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSYLVSKDLPKHC
LYTRLSSLQKLKEHLVFTVCLSYQYSGLEDTVEDKQEVNVGKPLIAKLDM
HRH
Ligand information
Ligand IDLZU
InChIInChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
InChIKeyKLBQZWRITKRQQV-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC
ACDLabs 12.01S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[C@@H]4CCCCN4C)c2c1
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c1
OpenEye OEToolkits 1.7.6CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
FormulaC21 H26 N2 S2
Name10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine;
Thioridazine
ChEMBLCHEMBL3133835
DrugBank
ZINCZINC000001530695
PDB chain4i1r 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4i1r Structural Analysis of Phenothiazine Derivatives as Allosteric Inhibitors of the MALT1 Paracaspase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V344 K379 V381 A394 E397 F398 L401 R576 W580 L715
Binding residue
(residue number reindexed from 1)		V7 K42 V44 A57 E60 F61 L64 R209 W213 L348
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.65,Kd=22.6uM
Enzymatic activity
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4i1r, PDBe:4i1r, PDBj:4i1r
PDBsum4i1r
PubMed23946259
UniProtQ9UDY8|MALT1_HUMAN Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (Gene Name=MALT1)

[Back to BioLiP]