Structure of PDB 4l53 Chain A Binding Site BS01

Receptor Information
>4l53 Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFI
VELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYY
TAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICD
FGTKGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPA
FRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTH
LMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID1UO
InChIInChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
InChIKeyIXXBWYJJOYSCNJ-JOCQHMNTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncc(c2cnn(c2)[CH]3CC[CH](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56
CACTVS 3.370Nc1ncc(c2cnn(c2)[C@H]3CC[C@H](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56
OpenEye OEToolkits 1.7.6c1cc(c2c(c1)nns2)c3c(c4c(cnc(c4o3)N)c5cnn(c5)C6CCC(CC6)O)Cl
ACDLabs 12.01Clc5c6c(c1cn(nc1)C2CCC(O)CC2)cnc(N)c6oc5c3cccc4nnsc34
FormulaC22 H19 Cl N6 O2 S
Nametrans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
ChEMBLCHEMBL2408611
DrugBank
ZINC
PDB chain4l53 Chain A Residue 501 [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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PDB4l53 Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V42 V50 A61 M104 Y106 A107 G110 L163 C174 D175
Binding residue
(residue number reindexed from 1)		V17 V25 A36 M79 Y81 A82 G85 L138 C149 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D131 K133 P135 N136 I148 D150
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004709 MAP kinase kinase kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4l53, PDBe:4l53, PDBj:4l53
PDBsum4l53
PubMed23856049
UniProtO43318|M3K7_HUMAN Mitogen-activated protein kinase kinase kinase 7 (Gene Name=MAP3K7);
Q15750|TAB1_HUMAN TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Gene Name=TAB1)

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