Structure of PDB 8paw Chain A Binding Site BS02

Receptor Information

>8paw Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TKQPEEVFDVLEKLGESVYKAIHKETGQIVAIKQVPVESDLQEIIKEISI
MQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNKTLTEDEI
ATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVAGQLTD
TMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIEMAEGKPPYAD
IHPMRAIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVKSPEQRATATQLL
QHPFVRSAKGVSILRDLINEAM

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 A Residue 402 [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)	L36 G37 V44 A57 K59 E73 M102 E103 C105 D112 R115 L156
Binding residue (residue number reindexed from 1)	L14 G15 V18 A31 K33 E47 M76 E77 C79 D86 R89 L130
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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