Structure of PDB 4bkz Chain A Binding Site BS01

Receptor Information
>4bkz Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYDELLKYYELHETIGTGAKVKLACHILTGEMVAIKIMDKNTLLPRIKT
EIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSE
EETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAS
LAYAAPELIQGGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGK
YDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQS
KNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKA
RGKPVRLRL
Ligand information
Ligand ID1WS
InChIInChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)
InChIKeyFUQIWUOPEIFERV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc4C(=O)NCCCN
CACTVS 3.385NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23
ACDLabs 12.01Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
FormulaC18 H20 F N7 O
NameN-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000095920715
PDB chain4bkz Chain A Residue 1335 [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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PDB4bkz Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I17 A38 L86 E87 Y88 C89 P90 N137 L139 I149
Binding residue
(residue number reindexed from 1)		I16 A35 L80 E81 Y82 C83 P84 N131 L133 I143
Annotation score1
Binding affinityMOAD: ic50=0.027uM
PDBbind-CN: -logKd/Ki=7.57,IC50=0.027uM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D126 K128 E130 N131 D144 S150
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:4bkz, PDBe:4bkz, PDBj:4bkz
PDBsum4bkz
PubMed23914841
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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