Structure of PDB 2clq Chain A Binding Site BS01

Receptor Information
>2clq Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSQPL
HEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGP
LKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISD
FGTSKRLAGETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATG
KPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRA
CANDLLVDEFLKV
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 chain2clq Chain A Residue 1941 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2clq Structural and Functional Characterization of the Human Protein Kinase Ask1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L686 G687 V694 A707 M754 E755 Q756 V757 D807 L810 S821
Binding residue
(residue number reindexed from 1)		L17 G18 V25 A38 M82 E83 Q84 V85 D135 L138 S149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D131 K133 D135 N136 D150 T165
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase 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:2clq, PDBe:2clq, PDBj:2clq
PDBsum2clq
PubMed17937911
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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