Structure of PDB 6h4a Chain A Binding Site BS01

Receptor Information
>6h4a Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLTEY
EMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSENC
LCVQNILKLMQEKETGLNVFLLDMCRVTANIVFGYATCQEAFEIQHSGLA
NGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEK
RALTDPIQGTEYSAESLVRNLQWAKAHELPESMCLKFDCGVQIQLGFAAE
FSNVMIIYTSIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSY
LVSKDLPKHCLYTRLSSLQKLKEHLVFTVCLSYQYSGLEDTVEDKQEVNV
GKPLIAKL
Ligand information
Ligand IDFNB
InChIInChI=1S/C19H19Cl2N9O3/c1-10(32-2)17(33-3)16-13(9-22-15-7-14(21)28-29(15)16)27-19(31)26-11-6-12(20)18(23-8-11)30-24-4-5-25-30/h4-10,17H,1-3H3,(H2,26,27,31)/t10-,17+/m1/s1
InChIKeyXKQLNDPUQSZBJW-QGHHPUGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[CH](C)[CH](OC)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl)OC)OC
CACTVS 3.385CO[C@H](C)[C@H](OC)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3
OpenEye OEToolkits 2.0.6CC(C(c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl)OC)OC
FormulaC19 H19 Cl2 N9 O3
Name1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain6h4a 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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PDB6h4a An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A345 L346 K379 V381 E390 N393 A394 E397 F398 L401 Q676
Binding residue
(residue number reindexed from 1)		A6 L7 K40 V42 E51 N54 A55 E58 F59 L62 Q319
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.38,Kd=42nM
BindingDB: IC50=0.005nM
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:6h4a, PDBe:6h4a, PDBj:6h4a
PDBsum6h4a
PubMed30692685
UniProtQ9UDY8|MALT1_HUMAN Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (Gene Name=MALT1)

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