Structure of PDB 5mai Chain A Binding Site BS01

Receptor Information
>5mai Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSD
LPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIIS
QDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLID
FSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYK
KIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNY
PVEWQSKNPHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLL
AKKARGKPVRLR
Ligand information
Ligand ID5U5
InChIInChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
InChIKeyFLBNLJLONKAPLR-DQSJHHFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN(C)C
OpenEye OEToolkits 2.0.4CCNC(=O)C#Cc1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN(C)C
CACTVS 3.385CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
CACTVS 3.385CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
FormulaC29 H28 N4 O2
Name3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
ChEMBLCHEMBL3699142
DrugBank
ZINCZINC000143989489
PDB chain5mai Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mai The target landscape of clinical kinase drugs.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I17 C70 L86 E87 Y88 C89 L139 I149
Binding residue
(residue number reindexed from 1)		I17 C70 L86 E87 Y88 C89 L139 I149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 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:5mai, PDBe:5mai, PDBj:5mai
PDBsum5mai
PubMed29191878
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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