Structure of PDB 8uvy Chain A Binding Site BS01

Receptor Information
>8uvy Chain A (length=396) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVAIVKEGWLHKRGKYIKTWRPRYFLLKNDGTFIGYKERPQDEAPLNNFS
VAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTV
ADGLKKQEEEEMDASAEHTDMEVTMNEFEYLKLLGKGTFGKVILVKEKAT
GRYYAMKILKKEVIVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELF
FHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDG
HIKITDFGLCKEGITFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMM
CGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLG
GGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFD
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 chain8uvy 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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PDB8uvy Mutant-selective AKT1 inhibitors via lysine targeting and neo-zinc chelation
Resolution2.11 Å
Binding residue
(original residue number in PDB)		K17 Q79 W80 L210 T211 V270 Y272 R273 I290 D292 C296 C310
Binding residue
(residue number reindexed from 1)		K15 Q73 W74 L174 T175 V234 Y236 R237 I254 D256 C260 C267
Annotation score1
External links
PDB RCSB:8uvy, PDBe:8uvy, PDBj:8uvy
PDBsum8uvy
PubMed
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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