Structure of PDB 3fme Chain A Binding Site BS01

Receptor Information
>3fme Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEVKADDLEPIMELGRGAYGVVEKMRHVPSGQIMAVKRIRNSQEQKRLLM
DLDISMRTVDCPFTVTFYGALFREGDVWICMELMDTSLDKFYKQVIDKGQ
TIPEDILGKIAVSIVKALEHLHSKLSVIHRDVKPSNVLINALGQVKMCDF
AGCKPYMAPERINPELNQYSVKSDIWSLGITMIELAILRFPYDSWGTPFQ
QLKQVVEEPSPQLPADKFSAEFVDFTSQCLKKNSKERPTYPELMQHPFFT
LHESKGTDVASFVKLILG
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 chain3fme Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fme Crystal Structure of Human Mitogen-Activated Protein Kinase Kinase 6 (MEK6) Activated Mutant (S207D, T211D)
Resolution2.26 Å
Binding residue
(original residue number in PDB)		L59 A80 M129 E130 L131 M132 D133 T134 S135 S183 L186 C196
Binding residue
(residue number reindexed from 1)		L14 A35 M81 E82 L83 M84 D85 T86 S87 S135 L138 C148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D179 K181 S183 N184 D197 C216
Catalytic site (residue number reindexed from 1) D131 K133 S135 N136 D149 C153
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 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:3fme, PDBe:3fme, PDBj:3fme
PDBsum3fme
PubMed
UniProtP52564|MP2K6_HUMAN Dual specificity mitogen-activated protein kinase kinase 6 (Gene Name=MAP2K6)

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