Structure of PDB 4nw5 Chain A Binding Site BS01

Receptor Information
>4nw5 Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMK
VLKKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFL
RGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENIL
LDEEGHIKLTDFGLSKESIDHEKKAYSFCGTVEYMAPEVVNRRGHTQSAD
WWSFGVLMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLR
MLFKRNPANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPTFYF
DP
Ligand information
Ligand ID2NR
InChIInChI=1S/C23H21FN2O5/c1-27-17-10-6-8-15(24)20(17)14-7-5-9-16-21(14)31-23(26-16)25-13-11-18(28-2)22(30-4)19(12-13)29-3/h5-12H,1-4H3,(H,25,26)
InChIKeyZDYXRELDNKSUBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2oc3c(cccc3c4c(F)cccc4OC)n2)cc(OC)c1OC
ACDLabs 12.01Fc4cccc(OC)c4c1cccc2nc(oc12)Nc3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.7.6COc1cccc(c1c2cccc3c2oc(n3)Nc4cc(c(c(c4)OC)OC)OC)F
FormulaC23 H21 F N2 O5
Name7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
ChEMBLCHEMBL3297945
DrugBank
ZINCZINC000098208216
PDB chain4nw5 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nw5 2-Amino-7-substituted benzoxazole analogs as potent RSK2 inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		G75 Q76 V82 A98 F149 L150 G153 L200 T210
Binding residue
(residue number reindexed from 1)		G25 Q26 V32 A48 F99 L100 G103 L150 T160
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D193 K195 E197 N198 D211 T231
Catalytic site (residue number reindexed from 1) D143 K145 E147 N148 D161 T181
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4nw5, PDBe:4nw5, PDBj:4nw5
PDBsum4nw5
PubMed24534486
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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