Structure of PDB 8par Chain A Binding Site BS01

Receptor Information

>8par Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DIFNRDPRDHYDLLQRLGGGTYGEVFKARDDLVALKMVKMEPDDDVSTLQ
KEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLS
ELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGGTP
YWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFL
MTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQ
PGLNRGLILDLLDKLKNP

Ligand information

Ligand ID

XON

InChI

InChI=1S/C25H23F5N4O3/c26-16-9-14(34-22-33-12-23(13-36-22)4-7-35-8-5-23)10-17(27)20(16)37-18-1-6-31-21-19(18)15(11-32-21)24(2-3-24)25(28,29)30/h1,6,9-11H,2-5,7-8,12-13H2,(H,31,32)(H,33,34)

InChIKey

FXMIIWBGTCDJJQ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc5[nH]cc(c45)C6(CC6)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH]2)C6(CC6)C(F)(F)F

Formula

C25 H23 F5 N4 O3

Name

~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine

ChEMBL

DrugBank

ZINC

PDB chain

8par 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	8par Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L23 G25 Y28 V31 A44 E92 C94 D101 L144
Binding residue (residue number reindexed from 1)	L17 G19 Y22 V25 A34 E82 C84 D91 L134
Annotation score	1

External links

PDB	RCSB:8par, PDBe:8par, PDBj:8par
PDBsum	8par
PubMed
UniProt	Q92918\|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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