Structure of PDB 8pau Chain A Binding Site BS01

Receptor Information

>8pau Chain A (length=276) Species: 9606 (Homo sapiens)

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:
  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
• PDB chain: 8pau Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• 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 G26 Y28 V31 A44 M91 C94 D101 L144
• Binding residue (residue number reindexed from 1): L17 G18 G19 G20 Y22 V25 A38 M85 C88 D95 L138
• Annotation score: 1

External links

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