Structure of PDB 6gzy Chain B Binding Site BS01

Receptor Information
>6gzy Chain B (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLAMYLQENGIDCPKCKFSYALARGGCMHFHCTQCRHQFCSGCYNAFYAK
NKCPEPNCRVKKSLHGHHPRDCLFYLRDWTALRLQKLLQDNNVMFNTEPP
GCRVIEQRDEACGKETPAGYAGLCQAHYKEYLVSLINAHSLDPATLYEVE
ELETATERYLHVRPQPLPPAYQARLLQKLTEEVPLGQSIPRRRK
Ligand information
Ligand IDFHH
InChIInChI=1S/C14H18N2O4/c1-20-12(17)6-3-7-15-13(18)10-8-9-4-2-5-11(9)16-14(10)19/h8H,2-7H2,1H3,(H,15,18)(H,16,19)
InChIKeyLFOKUSURFOQCKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O
FormulaC14 H18 N2 O4
Namemethyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate
ChEMBL
DrugBank
ZINC
PDB chain6gzy Chain B Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gzy Fragment-Based Covalent Ligand Screening Enables Rapid Discovery of Inhibitors for the RBR E3 Ubiquitin Ligase HOIP.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y878 L880 C885 H887 F888 H889 S899
Binding residue
(residue number reindexed from 1)		Y20 L22 C27 H29 F30 H31 S41
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.31: RBR-type E3 ubiquitin transferase.
Gene Ontology
Molecular Function
GO:0004842 ubiquitin-protein transferase activity
GO:0008270 zinc ion binding
Cellular Component
GO:0071797 LUBAC complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6gzy, PDBe:6gzy, PDBj:6gzy
PDBsum6gzy
PubMed30657686
UniProtQ96EP0|RNF31_HUMAN E3 ubiquitin-protein ligase RNF31 (Gene Name=RNF31)

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