Structure of PDB 7paw Chain B Binding Site BS01

Receptor Information
>7paw Chain B (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLT
EYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSE
NCLCVQNILKLMQEKETGLNVFLLDMCRKRNDYDDTIPILDALKVTANIV
FGYATCQGAEAFELANGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLT
KGKQALEIRSSLSEKRALTDPIQGYSAESLVRNLQWAKAHELPESMCLKF
KCGVQIQLGFAAEFSNVMIIYTKIVYKPPEIIMCDAYVTDFPLDLDIDPK
DANKGTPEETGSYLVSKDLPKACLYTRLSSLQKLKEELVFTVCLSYQTVE
DKQEVNVGKPLIAKLDM
Ligand information
Ligand ID6IT
InChIInChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+
InChIKeyONWCUJRODWUZTD-AOOOYVTPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F)Cl
CACTVS 3.385FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
CACTVS 3.385FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccc4nnc(Cl)n4n3)n1
FormulaC16 H16 Cl F3 N8
Name~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
ChEMBLCHEMBL5184753
DrugBank
ZINC
PDB chain7paw Chain B 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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PDB7paw Discovery and optimization of cyclohexane-1,4-diamines as allosteric MALT1 inhibitors.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		V344 K379 V381 E390 A394 E397 L401 R576 Q676 M717
Binding residue
(residue number reindexed from 1)		V7 K42 V44 E53 A57 E60 L64 R232 Q332 M367
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:7paw, PDBe:7paw, PDBj:7paw
PDBsum7paw
PubMed34742013
UniProtQ9UDY8|MALT1_HUMAN Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (Gene Name=MALT1)

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