Structure of PDB 3qkm Chain A Binding Site BS01

Receptor Information
>3qkm Chain A (length=330) 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
AQMITITPSMECVDSERRPHFPQFDYSASS
Ligand information
Ligand IDSM9
InChIInChI=1S/C31H43N5O4S/c1-4-40-18-17-36(41(38,39)29-24(2)9-7-10-25(29)3)20-26(37)19-34-15-8-13-31(21-34)14-16-35(22-31)30-27-11-5-6-12-28(27)32-23-33-30/h5-7,9-12,23,26,37H,4,8,13-22H2,1-3H3/t26-,31+/m0/s1
InChIKeyABPGHPHYGKUEIO-SUYBVONHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOCCN(CC(CN1CCCC2(C1)CCN(C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C
CACTVS 3.370CCOCCN(C[CH](O)CN1CCC[C]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C
ACDLabs 12.01O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(CCN(c3ncnc2c3cccc2)C4)C5
CACTVS 3.370CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C
OpenEye OEToolkits 1.7.0CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC[N@@](C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C
FormulaC31 H43 N5 O4 S
NameN-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000066166294
PDB chain3qkm 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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PDB3qkm Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G157 K158 G159 F161 G162 K163 V164 A177 E191 M227 A230 E234 E278 M281 D292 F438
Binding residue
(residue number reindexed from 1)		G14 K15 G16 F18 G19 K20 V21 A34 E48 M84 A87 E91 E135 M138 D149 F295
Annotation score1
Binding affinityMOAD: ic50=0.038uM
PDBbind-CN: -logKd/Ki=7.42,IC50=38nM
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:3qkm, PDBe:3qkm, PDBj:3qkm
PDBsum3qkm
PubMed21420856
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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