Structure of PDB 9c1w Chain A Binding Site BS01

Receptor Information
>9c1w Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPQTLPPLNNFS
VAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMV
ANSLKQRAAAEDKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKIL
RKEVIIAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELF
FHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGH
IKITDFGLCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYN
QDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKE
VMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFD
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 chain9c1w Chain A Residue 501 [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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PDB9c1w Mutant-selective AKT1 inhibitors via lysine targeting and neo-zinc chelation
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E17 Y18 N53 Q79 W80 T207 L212 T213 V271 Y273 R274 D293
Binding residue
(residue number reindexed from 1)		E15 Y16 N47 Q73 W74 T169 L174 T175 V233 Y235 R236 D255
Annotation score1
External links
PDB RCSB:9c1w, PDBe:9c1w, PDBj:9c1w
PDBsum9c1w
PubMed
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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