Structure of PDB 3mvh Chain A Binding Site BS03

Receptor Information
>3mvh Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAH
TLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERV
FSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFG
LCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMC
GRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGG
GSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTA
QRPHFPQFDYSA
Ligand information
Ligand IDWFE
InChIInChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
InChIKeyMOZRQQTUYAYCQT-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
ACDLabs 12.01Fc1ccc(c(F)c1)C(=O)NCC4(N)CCN(c2ncnc3c2c(cn3)CC)C4
OpenEye OEToolkits 1.7.0CCc1c[nH]c2c1c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N
CACTVS 3.370CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
OpenEye OEToolkits 1.7.0CCc1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(CNC(=O)c4ccc(cc4F)F)N
FormulaC20 H22 F2 N6 O
NameN-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
ChEMBLCHEMBL1171647
DrugBank
ZINCZINC000043178353
PDB chain3mvh 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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PDB3mvh Design of selective, ATP-competitive inhibitors of Akt.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L156 G157 K158 G162 V164 A177 M227 E228 Y229 A230 E234 M281 T291 D292 F438
Binding residue
(residue number reindexed from 1)		L12 G13 K14 G18 V20 A33 M83 E84 Y85 A86 E90 M137 T147 D148 F294
Annotation score1
Binding affinityMOAD: ic50=0.5nM
PDBbind-CN: -logKd/Ki=9.30,IC50=0.5nM
BindingDB: IC50=0.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D274 K276 N279 D292 T312
Catalytic site (residue number reindexed from 1) D130 K132 N135 D148 T168
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
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Biological Process
External links
PDB RCSB:3mvh, PDBe:3mvh, PDBj:3mvh
PDBsum3mvh
PubMed20481595
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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