Structure of PDB 5mag Chain A Binding Site BS01

Receptor Information
>5mag Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYDELLKYYELHETIGTGGAKVKLACHILTGEMVAIKIMDKNTLDLPRIK
TEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLS
EEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCA
KSLAYAAPELIQGKLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKI
MRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPV
EWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLL
AKKARGKPVRLRLS
Ligand information
Ligand ID7KC
InChIInChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
InChIKeyAYCPARAPKDAOEN-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C
OpenEye OEToolkits 2.0.6Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C
CACTVS 3.385CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
CACTVS 3.385CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
FormulaC25 H30 N8 O S
NamePF-3758309
ChEMBLCHEMBL3128043
DrugBankDB11775
ZINCZINC000043203531
PDB chain5mag Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mag The target landscape of clinical kinase drugs.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I17 G18 T19 V25 A38 C89 P90 G92 L139 I149 D150
Binding residue
(residue number reindexed from 1)		I15 G16 T17 V22 A35 C84 P85 G87 L134 I144 D145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D145 S152
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
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:5mag, PDBe:5mag, PDBj:5mag
PDBsum5mag
PubMed29191878
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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