Structure of PDB 4gv1 Chain A Binding Site BS01

Receptor Information
>4gv1 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]
SRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEV
AHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRE
RVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITD
FGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEM
MCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRL
GGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEF
TAQMITITPSMECVDSERRPHFPQFDYSAS
Ligand information
Ligand ID0XZ
InChIInChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
InChIKeyJDUBGYFRJFOXQC-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1[C@H](CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
CACTVS 3.370NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[CH](CCO)c4ccc(Cl)cc4
CACTVS 3.370NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4
ACDLabs 12.01Clc1ccc(cc1)C(NC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4)CCO
OpenEye OEToolkits 1.7.6c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
FormulaC21 H25 Cl N6 O2
Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
ChEMBLCHEMBL2325741
DrugBankDB12218
ZINCZINC000043204023
PDB chain4gv1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gv1 Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		K158 G162 V164 A177 K179 M227 Y229 A230 E234 E278 M281 D292 F438
Binding residue
(residue number reindexed from 1)		K16 G20 V22 A35 K37 M85 Y87 A88 E92 E136 M139 D150 F296
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=4.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D274 K276 N279 D292 T312
Catalytic site (residue number reindexed from 1) D132 K134 N137 D150 T170
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4gv1, PDBe:4gv1, PDBj:4gv1
PDBsum4gv1
PubMed23394218
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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