Structure of PDB 3qkl Chain A Binding Site BS02

Receptor Information
>3qkl Chain A (length=318) 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
AQMITRPHFPQFDYSASS
Ligand information
Ligand IDSMR
InChIInChI=1S/C29H40N4O5S/c1-4-37-16-15-33(39(35,36)28-21(2)7-5-8-22(28)3)19-23(34)18-32-14-6-12-29(20-32)13-11-24-25-17-30-31-26(25)9-10-27(24)38-29/h5,7-10,17,23,34H,4,6,11-16,18-20H2,1-3H3,(H,30,31)/t23-,29+/m0/s1
InChIKeyZSKFBGIRLVOQAD-MUAVYFROSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C
CACTVS 3.370CCOCCN(C[CH](O)CN1CCC[C]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C
OpenEye OEToolkits 1.7.0CCOCCN(CC(CN1CCCC2(C1)CCc3c(ccc4c3cn[nH]4)O2)O)S(=O)(=O)c5c(cccc5C)C
OpenEye OEToolkits 1.7.0CCOCC[N@@](C[C@H](C[N@]1CCC[C@]2(C1)CCc3c(ccc4c3cn[nH]4)O2)O)S(=O)(=O)c5c(cccc5C)C
ACDLabs 12.01O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(Oc3c(c2cnnc2cc3)CC4)C5
FormulaC29 H40 N4 O5 S
NameN-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000064744145
PDB chain3qkl Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qkl Discovery and SAR of spirochromane Akt inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G157 K158 G159 F161 G162 K163 V164 A177 M227 Y229 E278 M281 T291 D292
Binding residue
(residue number reindexed from 1)		G14 K15 G16 F18 G19 K20 V21 A34 M84 Y86 E135 M138 T148 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
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:3qkl, PDBe:3qkl, PDBj:3qkl
PDBsum3qkl
PubMed21392984
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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