Structure of PDB 8pau Chain B Binding Site BS01

Receptor Information

>8pau Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDV
STLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVT
GSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADF
GLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDV
HPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKM
LSHQLVSQPGLNRGLILDLLDKLKNP

Ligand information

Ligand ID

XOR

InChI

InChI=1S/C19H14F6N4O3/c20-11-3-9(29-17-28-6-18(22,7-30)8-31-17)4-12(21)15(11)32-13-1-2-26-16-14(13)10(5-27-16)19(23,24)25/h1-5,30H,6-8H2,(H,26,27)(H,28,29)/t18-/m1/s1

InChIKey

PYDVLJUXRPAWOU-GOSISDBHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F)F)c(c[nH]2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cnc2c(c1Oc3c(cc(cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F)(F)F
CACTVS 3.385	OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2
CACTVS 3.385	OC[C]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2

Formula

C19 H14 F6 N4 O3

Name

[(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

ChEMBL

DrugBank

ZINC

PDB chain

8pau 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	8pau Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
Resolution	2.8 Å
Binding residue (original residue number in PDB)	L23 G24 G25 Y28 V31 A44 M91 C94 D101 L144
Binding residue (residue number reindexed from 1)	L17 G18 G19 Y22 V25 A38 M85 C88 D95 L138
Annotation score	1

External links

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

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