Structure of PDB 5ezv Chain A Binding Site BS01

Receptor Information
>5ezv Chain A (length=442) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDV
VGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICK
HGRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIAD
FGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYAL
LCGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRA
TIKDIREHEWFKQDLPSYLFPEDPSYDANVIDDEAVKEVCEKFECTESEV
MNSLYSGDPQDQLAVAYHLIIDNRRIMNQASEFYLASRPHPERVPFKAKW
HLGIRSQSKPYDIMAEVYRAMKQLDFEWKVVNAYHLRVRRKNPVTGNYVK
MSLQLYLVDNRSYLLDFKSIDDLGSHTMDFFEMCASLITTLA
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain5ezv Chain A Residue 601 [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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PDB5ezv Structural basis of allosteric and synergistic activation of AMPK by furan-2-phosphonic derivative C2 binding.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		L22 G23 G25 V30 A43 K45 I77 M93 E94 Y95 V96 E100 E143 N144 L146 A156
Binding residue
(residue number reindexed from 1)		L15 G16 G18 V23 A36 K38 I70 M86 E87 Y88 V89 E93 E136 N137 L139 A149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D157 S176
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 S169
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
2.7.11.31: [hydroxymethylglutaryl-CoA reductase (NADPH)] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004679 AMP-activated protein 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:5ezv, PDBe:5ezv, PDBj:5ezv
PDBsum5ezv
PubMed26952388
UniProtP54646|AAPK2_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-2 (Gene Name=PRKAA2);
Q13131|AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (Gene Name=PRKAA1)

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