Structure of PDB 8pav Chain B Binding Site BS01

Receptor Information
>8pav Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKKLDEDSLTKQPEEVFDVLEKLGEGSVYKAIHKETGQIVAIKQVPVESD
LQEIIKEISIMQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRL
RNKTLTEDEIATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLA
DFGVAGQLTDTMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIE
MAEGKPPYADIHPMRAIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVKSP
EQRATATQLLQHPFVRSAKGVSILRDLINEAMD
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 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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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)		V44 M102 E103 Y104 C105 D112 R115 L156
Binding residue
(residue number reindexed from 1)		V28 M86 E87 Y88 C89 D96 R99 L140
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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