Structure of PDB 8uw2 Chain A Binding Site BS01

Receptor Information
>8uw2 Chain A (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAIVKEGWLHKRGKYIKTWRPRYFLLKNDGTFIGYKERPQDAPLNNFSVA
QCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVAD
GLKKQEEEEMDASAEHTDMEVTMNEFEYLKLLGKGTFGKVILVKEKATGR
YYAMKILKKEVIVRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELF
FHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDG
HIKITDFGLCKEGKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMM
CGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLG
GGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVETDTRY
Ligand information
Ligand IDXOO
InChIInChI=1S/C33H28N6O2/c34-31-27(7-4-17-36-31)32-38-29-15-14-28(24-5-2-1-3-6-24)37-33(29)39(32)26-12-9-23(10-13-26)20-35-18-16-22-8-11-25(21-40)30(41)19-22/h1-15,17,19,21,35,41H,16,18,20H2,(H2,34,36)
InChIKeyOMBAVJOHMDVMKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNCCc6ccc(c(c6)O)C=O
CACTVS 3.385Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)cc4)c6ccccc6
ACDLabs 12.01O=Cc1ccc(cc1O)CCNCc1ccc(cc1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1
FormulaC33 H28 N6 O2
Name4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
ChEMBL
DrugBank
ZINC
PDB chain8uw2 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8uw2 Mutant-selective AKT1 inhibitors via lysine targeting and neo-zinc chelation
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K17 N53 Q79 W80 L210 T211 V270 Y272 R273 D292 K297 E298
Binding residue
(residue number reindexed from 1)		K14 N45 Q71 W72 L174 T175 V234 Y236 R237 D256 K261 E262
Annotation score1
External links
PDB RCSB:8uw2, PDBe:8uw2, PDBj:8uw2
PDBsum8uw2
PubMed
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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