Structure of PDB 8paw Chain B Binding Site BS01

Receptor Information

>8paw Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LKKLDEDSLTKQPEEVFDVLEKLGEGSGSVYKAIHKETGQIVAIKQVPVE
SDLQEIIKEISIMQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDII
RLRNKTLTEDEIATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAK
LADFGVAGQLTDTMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITA
IEMAEGKPPYADIHPMRAIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVK
SPEQRATATQLLQHPFVRSAKGVSILRDLINEAMD

Ligand information

Ligand ID

XQL

InChI

InChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32)

InChIKey

AMSRRTXLQMAOQA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCOC)F
CACTVS 3.385	COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1

Formula

C23 H24 F2 N6 O3

Name

1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea

ChEMBL

DrugBank

ZINC

PDB chain

8paw Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8paw Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
Resolution	2.14 Å
Binding residue (original residue number in PDB)	V44 A57 E73 M102 E103 C105 D112 R115 L156 D167
Binding residue (residue number reindexed from 1)	V30 A43 E59 M88 E89 C91 D98 R101 L142 D153
Annotation score	1

External links

PDB	RCSB:8paw, PDBe:8paw, PDBj:8paw
PDBsum	8paw
PubMed
UniProt	Q13043\|STK4_HUMAN Serine/threonine-protein kinase 4 (Gene Name=STK4)

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