Structure of PDB 8pas Chain A Binding Site BS01

Receptor Information
>8pas Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFNRDPRDHYDLLQRLGGGGEVFKARDSGDLVALKMVKMEPDDDVSTLQK
EILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSE
LQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISTP
YWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFL
MTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQ
PGLNRGLILDLLDKLKNPG
Ligand information
Ligand IDXOH
InChIInChI=1S/C26H28F2N8O5/c1-15-20(35-41-34-15)14-32-25(37)17-13-31-24-22(17)21(3-5-29-24)40-23-18(27)11-16(12-19(23)28)33-26(38)30-4-2-6-36-7-9-39-10-8-36/h3,5,11-13H,2,4,6-10,14H2,1H3,(H,29,31)(H,32,37)(H2,30,33,38)
InChIKeySENYRIRBXVWYED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCCN5CCOCC5)F
CACTVS 3.385Cc1nonc1CNC(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN5CCOCC5)cc4F)c23
FormulaC26 H28 F2 N8 O5
Name4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8pas Chain A Residue 1001 [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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PDB8pas Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L23 V31 A44 M91 E92 C94 D101 Q104 L144 A154
Binding residue
(residue number reindexed from 1)		L16 V22 A33 M80 E81 C83 D90 Q93 L133 A143
Annotation score1
External links
PDB RCSB:8pas, PDBe:8pas, PDBj:8pas
PDBsum8pas
PubMed
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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