Structure of PDB 3qkk Chain A Binding Site BS02

Receptor Information
>3qkk Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVA
HTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRER
VFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDF
GLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMM
CGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLG
GGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFT
AQMITIMECVDSERRPHFPQFDYSASS
Ligand information
Ligand IDSMH
InChIInChI=1S/C28H38N2O7S/c1-4-36-14-13-30(38(34,35)27-20(2)7-5-8-21(27)3)18-23(32)17-29-12-6-11-28(19-29)16-25(33)24-15-22(31)9-10-26(24)37-28/h5,7-10,15,23,31-32H,4,6,11-14,16-19H2,1-3H3/t23-,28+/m0/s1
InChIKeyONZIIEDMJXLRAD-NEKDWFFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOCCN(CC(CN1CCCC2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(cccc4C)C
CACTVS 3.370CCOCCN(C[C@@H](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
ACDLabs 12.01O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN4CCCC3(Oc2c(cc(O)cc2)C(=O)C3)C4
OpenEye OEToolkits 1.7.0CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(cccc4C)C
CACTVS 3.370CCOCCN(C[CH](O)CN1CCC[C]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
FormulaC28 H38 N2 O7 S
NameN-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000064744214
PDB chain3qkk Chain A Residue 1 [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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PDB3qkk Discovery and SAR of spirochromane Akt inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G157 K158 G159 F161 G162 V164 A177 M227 E278 M281 T291 D292 F438
Binding residue
(residue number reindexed from 1)		G14 K15 G16 F18 G19 V21 A34 M84 E135 M138 T148 D149 F295
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.52,IC50=0.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D274 K276 N279 D292 T312
Catalytic site (residue number reindexed from 1) D131 K133 N136 D149 T169
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3qkk, PDBe:3qkk, PDBj:3qkk
PDBsum3qkk
PubMed21392984
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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