Structure of PDB 3hmo Chain A Binding Site BS01

Receptor Information
>3hmo Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQ
TLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWL
KKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLI
DFGIANQMVGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQIQ
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 chain3hmo 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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PDB3hmo Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I531 G532 V539 A551 K553 C604 G605 N606 D608 L654
Binding residue
(residue number reindexed from 1)		I18 G19 V26 A38 K40 C91 G92 N93 D95 L141
Annotation score1
Binding affinityMOAD: Kd=30.5nM
PDBbind-CN: -logKd/Ki=7.52,Kd=30.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) N556 L565 D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) N43 L52 D134 K136 N139 D151 T161
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3hmo, PDBe:3hmo, PDBj:3hmo
PDBsum3hmo
PubMed20099905
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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