Structure of PDB 5fxs Chain A Binding Site BS01

Receptor Information
>5fxs Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPET
RVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVI
MELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNA
NKFVHRDLAARNCMVAEDFTVKIGDFGMTRAIYETDYYRKGGKGLLPVRW
MSPESLKDGVFTTYSDVWSFGVVLWEIATLAEEPYQGLSNEQVLRFVMEG
GLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVS
FYYSEENK
Ligand information
Ligand IDOZN
InChIInChI=1S/C25H31ClN9O/c1-16-23(17(2)35(31-16)18-8-11-33(12-9-18)15-22(36)32(3)4)29-25-27-14-20(26)24(30-25)19-13-28-34-10-6-5-7-21(19)34/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H2,27,29,30)/b24-19-
InChIKeyAMADJQZSXUFWNT-CLCOLTQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)\C(N3)=C4/C=Nn5ccccc45)c2C
CACTVS 3.385CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)C(N3)=C4C=Nn5ccccc45)c2C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)NC3=NC=C(/C(=C/4\C=N[N]5=C4C=CC=C5)/N3)Cl
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)NC3=NC=C(C(=C4C=N[N]5=C4C=CC=C5)N3)Cl
FormulaC25 H31 Cl N9 O
Name2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide
ChEMBL
DrugBank
ZINC
PDB chain5fxs Chain A Residue 2290 [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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PDB5fxs Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L1005 V1013 A1031 M1079 M1082 G1085 M1142 M1156
Binding residue
(residue number reindexed from 1)		L27 V35 A53 M101 M104 G107 M164 M178
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D157 R161 N162 D175 E184
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:5fxs, PDBe:5fxs, PDBj:5fxs
PDBsum5fxs
PubMed27078757
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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