Structure of PDB 5m5a Chain A Binding Site BS01

Receptor Information
>5m5a Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDL
PRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQ
DRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDF
GLCASLAYAAPELIQGKLGSEADVWSMGILLYVLMCGFLPFDDDNVMALY
KKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYN
YPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYL
LLLAKKARGKPVRLR
Ligand information
Ligand IDKSA
InChIInChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
InChIKeyKOZFSFOOLUUIGY-SOLYNIJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
OpenEye OEToolkits 1.5.0CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
CACTVS 3.341COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
FormulaC27 H21 N3 O5
NameK-252A
ChEMBLCHEMBL281948
DrugBankDB02152
ZINCZINC000003872984
PDB chain5m5a Chain A Residue 404 [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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PDB5m5a The target landscape of clinical kinase drugs.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I17 T19 G20 V25 A38 K40 C70 Y88 C89 E93 E136 L139 I149 D150
Binding residue
(residue number reindexed from 1)		I16 T18 G19 V24 A37 K39 C69 Y87 C88 E92 E135 L138 I148 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 S155
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5m5a, PDBe:5m5a, PDBj:5m5a
PDBsum5m5a
PubMed29191878
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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