Structure of PDB 8pas Chain B Binding Site BS01

Receptor Information
>8pas Chain B (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIFNRDPRDHYDLLQRLGGGEVFKARDKVSGDLVALKMVKMEPDDDVSTL
QKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSL
SELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGIS
AQITPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPL
RVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSH
QLVSQPGLNRGLILDLLDKLKNP
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 B 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 E92 F93 C94 D101 Q104 L144 A154
Binding residue
(residue number reindexed from 1)		L17 V22 E83 F84 C85 D92 Q95 L135 A145
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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