Structure of PDB 4u43 Chain A Binding Site BS01

Receptor Information
>4u43 Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEE
EEIKLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSI
TDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTE
NAEVKLVDFGVNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAI
EMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNY
MQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK
Ligand information
Ligand ID3D8
InChIInChI=1S/C11H9N5/c1-3-9(7-12-5-1)15-11-10-4-2-6-16(10)14-8-13-11/h1-8H,(H,13,14,15)
InChIKeyKTWGHBNFKBORPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N(c1cccnc1)c2ncnn3cccc23
ACDLabs 12.01n1c(c2cccn2nc1)Nc3cccnc3
OpenEye OEToolkits 1.9.2c1cc(cnc1)Nc2c3cccn3ncn2
FormulaC11 H9 N5
NameN-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBLCHEMBL3326654
DrugBank
ZINCZINC000098208427
PDB chain4u43 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4u43 Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V31 V39 A52 C108 L160 V170 D171
Binding residue
(residue number reindexed from 1)		V18 V26 A39 C95 L147 V157 D158
Annotation score1
Binding affinityMOAD: Kd=48uM
PDBbind-CN: -logKd/Ki=4.32,Kd=48uM
BindingDB: Kd=48000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D140 K142 Q144 N145 D158 T167
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4u43, PDBe:4u43, PDBj:4u43
PDBsum4u43
PubMed25139565
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

[Back to BioLiP]