Structure of PDB 3ur4 Chain A Binding Site BS01
Receptor Information
>3ur4 Chain A (length=303) Species:
9606
(Homo sapiens) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFE
KTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSN
YVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFN
RDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDNPPVSFVKFSPNGKYILA
ATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDN
LVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWK
SDC
Ligand information
Ligand ID
0BW
InChI
InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKey
ZPLBXOVTSNRBFB-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
CACTVS 3.370
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
ACDLabs 12.01
O=C(OC)c2ccc(c(NC(=O)c1cccc(OC)c1)c2)N3CCN(C)CC3
Formula
C21 H25 N3 O4
Name
methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
ChEMBL
CHEMBL3906778
DrugBank
ZINC
ZINC000006700884
PDB chain
3ur4 Chain A Residue 1000 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
3ur4
Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
S49 S50 A65 I90 S91 F133 Y191 C261 I305
Binding residue
(residue number reindexed from 1)
S19 S20 A35 I60 S61 F103 Y161 C230 I274
Annotation score
1
Binding affinity
BindingDB: Kd=3000nM
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005515
protein binding
GO:0035064
methylated histone binding
GO:0042393
histone binding
GO:0042800
histone H3K4 methyltransferase activity
Biological Process
GO:0000122
negative regulation of transcription by RNA polymerase II
GO:0001501
skeletal system development
GO:0006094
gluconeogenesis
GO:0006325
chromatin organization
GO:0006355
regulation of DNA-templated transcription
GO:0006357
regulation of transcription by RNA polymerase II
GO:0045722
positive regulation of gluconeogenesis
GO:0045815
transcription initiation-coupled chromatin remodeling
GO:0045893
positive regulation of DNA-templated transcription
GO:0045995
regulation of embryonic development
GO:0051302
regulation of cell division
GO:0051726
regulation of cell cycle
GO:0090043
regulation of tubulin deacetylation
Cellular Component
GO:0000123
histone acetyltransferase complex
GO:0005634
nucleus
GO:0005654
nucleoplasm
GO:0035097
histone methyltransferase complex
GO:0044545
NSL complex
GO:0044665
MLL1/2 complex
GO:0044666
MLL3/4 complex
GO:0048188
Set1C/COMPASS complex
GO:0071339
MLL1 complex
GO:0072686
mitotic spindle
GO:0140672
ATAC complex
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:3ur4
,
PDBe:3ur4
,
PDBj:3ur4
PDBsum
3ur4
PubMed
22989411
UniProt
P61964
|WDR5_HUMAN WD repeat-containing protein 5 (Gene Name=WDR5)
[
Back to BioLiP
]