Structure of PDB 4bky Chain A Binding Site BS01

Receptor Information
>4bky Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLDLPRI
KTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRL
SEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLC
ASLAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIM
RGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVE
WQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLA
KKARGKPVRLR
Ligand information
Ligand ID82B
InChIInChI=1S/C26H30BrN7O2/c1-32-14-18(27)13-21(32)24(35)29-23-19-15-34(26(9-10-26)22(19)30-31-23)25(36)28-20(16-33-11-5-6-12-33)17-7-3-2-4-8-17/h2-4,7-8,13-14,20H,5-6,9-12,15-16H2,1H3,(H,28,36)(H2,29,30,31,35)/t20-/m1/s1
InChIKeyFWWFONGGISSNJV-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[CH](CN4CCCC4)c5ccccc5)C36CC6
CACTVS 3.385Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC4)c5ccccc5)C36CC6
OpenEye OEToolkits 1.9.2Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)NC(CN5CCCC5)c6ccccc6)Br
ACDLabs 12.01Brc1cc(n(c1)C)C(=O)Nc2c5c(nn2)C6(N(C(=O)NC(c3ccccc3)CN4CCCC4)C5)CC6
OpenEye OEToolkits 1.9.2Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)N[C@H](CN5CCCC5)c6ccccc6)Br
FormulaC26 H30 Br N7 O2
Name3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208588
PDB chain4bky Chain A Residue 1334 [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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PDB4bky Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		G18 T19 G20 A23 V25 A38 L86 E87 Y88 C89 G92 E136 L139 I149
Binding residue
(residue number reindexed from 1)		G16 T17 G18 A21 V23 A36 L82 E83 Y84 C85 G88 E132 L135 I145
Annotation score1
Binding affinityMOAD: ic50=0.012uM
PDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bky, PDBe:4bky, PDBj:4bky
PDBsum4bky
PubMed23914841
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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