Structure of PDB 6f7i Chain A Binding Site BS01

Receptor Information
>6f7i Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDL
TEYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRS
ENCLCVQNILKLMQEKETGLNVFLLDMCRVTANIVFGYATCQSGLANGIF
MKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEKRALT
DPIQGTEYSAESLVRNLQWAKAHELPESMCLKFDCGVQIQLGFAAEFSNV
MIIYTSIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSYLVSK
DLPKHCLYTRLSSLQKLKEHLVFTVCLSYQYSGLEDTVEDKQEVNVGKPL
IAKLD
Ligand information
Ligand IDCW5
InChIInChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1
InChIKeyOJTGJRAKRGEDPI-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC4)Cl)OC
CACTVS 3.385CO[CH](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4
CACTVS 3.385CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4
OpenEye OEToolkits 2.0.6CC(c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC4)Cl)OC
FormulaC20 H21 Cl2 N7 O3
Name1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea
ChEMBLCHEMBL5078790
DrugBank
ZINC
PDB chain6f7i 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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PDB6f7i An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		V344 A345 K379 V381 E390 N393 A394 E397 L401 Q579 W580 Q676 I712 L715 D716
Binding residue
(residue number reindexed from 1)		V8 A9 K43 V45 E54 N57 A58 E61 L65 Q218 W219 Q315 I351 L354 D355
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
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
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Biological Process
External links
PDB RCSB:6f7i, PDBe:6f7i, PDBj:6f7i
PDBsum6f7i
PubMed30692685
UniProtQ9UDY8|MALT1_HUMAN Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (Gene Name=MALT1)

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