Structure of PDB 5maf Chain A Binding Site BS01

Receptor Information
>5maf 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]
PKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLDLP
RIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQD
RLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFG
LCAKSLAYAAPELIQGKLGSEADVWSMGILLYVLMCGFLPFDDDNVMALY
KKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYN
YPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYL
LLLAKKARGKPVRLR
Ligand information
Ligand IDXIN
InChIInChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
InChIKeyXZXHXSATPCNXJR-ZIADKAODSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5
CACTVS 3.341COC(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)c5ccccc5)c1
ACDLabs 10.04O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5
FormulaC31 H33 N5 O4
Namemethyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
ChEMBLCHEMBL502835
DrugBankDB09079
ZINCZINC000100014909
PDB chain5maf Chain A Residue 403 [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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PDB5maf The target landscape of clinical kinase drugs.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I17 G18 V25 A38 K40 L86 Y88 C89 G92 L139 I149 D150
Binding residue
(residue number reindexed from 1)		I17 G18 V25 A38 K40 L84 Y86 C87 G90 L137 I147 D148
Annotation score1
Binding affinityBindingDB: Kd=4.9nM,Ki=5.6nM,IC50=43.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 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:5maf, PDBe:5maf, PDBj:5maf
PDBsum5maf
PubMed29191878
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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