Structure of PDB 8pav Chain A Binding Site BS01

Receptor Information
>8pav Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQPEEVFDVLEKLGEGSVYKAIHKETGQIVAIKQVPVESDLQEIIKEIS
IMQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNKTLTEDE
IATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVAGQLT
DTMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIEMAEGKPPYA
DIHPMRAIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVKSPEQRATATQL
LQHPFVRSAKGVSILRDLINEAM
Ligand information
Ligand IDXOZ
InChIInChI=1S/C20H17F2N5O3S/c1-29-5-4-25-20(28)27-11-6-13(21)18(14(22)7-11)30-15-2-3-24-19-17(15)12(8-26-19)16-9-23-10-31-16/h2-3,6-10H,4-5H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyGESKELIKUUWDIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCNC(=O)Nc1cc(c(c(c1)F)Oc2ccnc3c2c(c[nH]3)c4cncs4)F
CACTVS 3.385COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4scnc4)c23)c(F)c1
FormulaC20 H17 F2 N5 O3 S
Name1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
ChEMBL
DrugBank
ZINC
PDB chain8pav 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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PDB8pav Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L36 V44 A57 M102 E103 C105 D112 R115 L156
Binding residue
(residue number reindexed from 1)		L14 V19 A32 M77 E78 C80 D87 R90 L131
Annotation score1
External links
PDB RCSB:8pav, PDBe:8pav, PDBj:8pav
PDBsum8pav
PubMed
UniProtQ13043|STK4_HUMAN Serine/threonine-protein kinase 4 (Gene Name=STK4)

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