Structure of PDB 4d2p Chain C Binding Site BS01

Receptor Information
>4d2p Chain C (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNSDLP
RIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQD
RLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFG
LCAKGALAYAAPELIQGKSGSEADVWSMGILLYVLMCGFLPFDDDTAAAL
VAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDY
NYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATY
LLLLAKKARGKPVRLR
Ligand information
Ligand ID6Z7
InChIInChI=1S/C23H23N3O3/c1-29-22-12-20(11-21(27)13-22)25-18-5-3-16(4-6-18)23(28)26-19-7-2-15-8-9-24-14-17(15)10-19/h2-7,10-13,24-25,27H,8-9,14H2,1H3,(H,26,28)/p+1
InChIKeyIVDJYLJJRBVWIX-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4
CACTVS 3.385COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1
ACDLabs 12.01O=C(c2ccc(Nc1cc(O)cc(OC)c1)cc2)Nc3ccc4c(c3)C[NH2+]CC4
FormulaC23 H24 N3 O3
Name7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
ChEMBL
DrugBank
ZINC
PDB chain4d2p Chain C 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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PDB4d2p Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L27 A38 K40 E57 L61 C70 Y88 C89 P90 L139 I149 D150
Binding residue
(residue number reindexed from 1)		L28 A39 K41 E55 L59 C68 Y86 C87 P88 L137 I147 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,IC50=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 A171
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 A156
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:4d2p, PDBe:4d2p, PDBj:4d2p
PDBsum4d2p
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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