Structure of PDB 5c91 Chain A Binding Site BS01

Receptor Information
>5c91 Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDYKRKYEFFRRKLKKQNDIPNKFEMKLRRATVLEDSYRRIMGVKRADF
LKARLWIEFDGEKGLDYGGVAREWFFLISKEMFNPYYGLFEYSATDNYTL
QINPNSGLCNEDHLSYFKFIGRVAGMAVYHGKLLDGFFIRPFYKMMLHKP
ITLHDMESVDSEYYNSLRWILENDPTELDLRFIIDEELFGQTHQHELKNG
GSEIVVTNKNKKEYIYLVIQWRFVNRIQKQMAAFKEGFFELIPQDLIKIF
DENELELLMCGLGDVDVNDWREHTKYKNGYSANHQVIQWFWKAVLMMDSE
KRIRLLQFVTGTSRVPMNGFAELYGSNGPQSFTVEQWGTPEKLPRAHTCF
NRLDLPPYESFEELWDKLQMAIENT
Ligand information
Ligand ID4YU
InChIInChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKeyHNSHUPGGAGLETK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC
ACDLabs 12.01O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C
CACTVS 3.385COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12
CACTVS 3.385COC(=O)C=CCNC(=O)c1c(C)n(C)c2ccc(OC)cc12
FormulaC17 H20 N2 O4
Namemethyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain5c91 Chain A Residue 901 [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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PDB5c91 A Small Molecule That Switches a Ubiquitin Ligase From a Processive to a Distributive Enzymatic Mechanism.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		Y605 L607 C627 N628
Binding residue
(residue number reindexed from 1)		Y87 L89 C109 N110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.61,Ki=245.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) R549 E580 E591 D653 H865 C867
Catalytic site (residue number reindexed from 1) R31 E62 E73 D135 H347 C349
Enzyme Commision number 2.3.2.26: HECT-type E3 ubiquitin transferase.
Gene Ontology
Molecular Function
GO:0004842 ubiquitin-protein transferase activity

View graph for
Molecular Function
External links
PDB RCSB:5c91, PDBe:5c91, PDBj:5c91
PDBsum5c91
PubMed26371805
UniProtP46934|NEDD4_HUMAN E3 ubiquitin-protein ligase NEDD4 (Gene Name=NEDD4)

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