Structure of PDB 8uw7 Chain A Binding Site BS01

Receptor Information
>8uw7 Chain A (length=399) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDPLNNFSVA
QCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVAD
GLKKQEEEEMDASAEHTDMERVTMNEFEYLKLLGKGTFGKVILVKEKATG
RYYAMKILKKEVIVAKDETENRVLQNSRHPFLTALKYSFQTHDRLCFVME
YANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLE
NLMLDKDGHIKITDFGLCKEGTPEYLAPEVLEDNDYGRAVDWWGLGVVMY
EMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQ
RLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFD
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 chain8uw7 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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PDB8uw7 Mutant-selective AKT1 inhibitors via lysine targeting and neo-zinc chelation
Resolution1.972 Å
Binding residue
(original residue number in PDB)		Y18 N53 Q79 W80 L210 T211 L264 V270 Y272 R273 I290 D292 X296 K297
Binding residue
(residue number reindexed from 1)		Y16 N45 Q71 W72 L182 T183 L236 V242 Y244 R245 I262 D264 X268 K269
Annotation score1
External links
PDB RCSB:8uw7, PDBe:8uw7, PDBj:8uw7
PDBsum8uw7
PubMed
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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