Structure of PDB 3mv5 Chain A Binding Site BS03

Receptor Information
>3mv5 Chain A (length=316) 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
AQMIRPHFPQFDYSAS
Ligand information
Ligand IDXFE
InChIInChI=1S/C11H15N5/c1-7-4-13-10-9(7)11(15-6-14-10)16-3-2-8(12)5-16/h4,6,8H,2-3,5,12H2,1H3,(H,13,14,15)/t8-/m1/s1
InChIKeySMTIKTZYKPWXQP-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12
ACDLabs 12.01n1cnc(c2c(cnc12)C)N3CCC(N)C3
OpenEye OEToolkits 1.7.0Cc1c[nH]c2c1c(ncn2)N3CCC(C3)N
OpenEye OEToolkits 1.7.0Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N
CACTVS 3.370Cc1c[nH]c2ncnc(N3CC[CH](N)C3)c12
FormulaC11 H15 N5
Name(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
ChEMBLCHEMBL1173273
DrugBank
ZINCZINC000053296500
PDB chain3mv5 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mv5 Design of selective, ATP-competitive inhibitors of Akt.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		A177 M227 A230 E234 M281 T291 F438
Binding residue
(residue number reindexed from 1)		A34 M84 A87 E91 M138 T148 F295
Annotation score1
Binding affinityMOAD: ic50=180nM
PDBbind-CN: -logKd/Ki=6.74,IC50=180nM
BindingDB: IC50=180nM
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:3mv5, PDBe:3mv5, PDBj:3mv5
PDBsum3mv5
PubMed20481595
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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