Structure of PDB 4knb Chain A Binding Site BS01

Receptor Information
>4knb Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAVKSLTDIGEV
SQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRN
ETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVA
DFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGV
LLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWH
PKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand ID1RU
InChIInChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1
InChIKeyRFKWZWJQRQCLJF-GFCCVEGCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C
OpenEye OEToolkits 1.7.6CC(c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 1.7.6C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
CACTVS 3.370C[CH](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
CACTVS 3.370C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
FormulaC23 H22 Cl2 F N5 O2
Name7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
ChEMBLCHEMBL2401813
DrugBank
ZINCZINC000096273068
PDB chain4knb Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4knb Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A1108 L1140 Y1159 M1160 K1161 M1211 Y1230
Binding residue
(residue number reindexed from 1)		A40 L69 Y88 M89 K90 M140 Y159
Annotation score1
Binding affinityMOAD: ic50=0.047uM
PDBbind-CN: -logKd/Ki=7.33,IC50=0.047uM
BindingDB: IC50=47nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 A172
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4knb, PDBe:4knb, PDBj:4knb
PDBsum4knb
PubMed23773865
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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