Structure of PDB 6sc5 Chain A Binding Site BS01

Receptor Information
>6sc5 Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QECAVCGWALPHNRMQALTSCECTICPDCFRQHFTIALKEKHITDMVCPA
CGRLLSYFSTLDIQLRESLEPDAYALFHKKLTEGVLMRDPKFLWCAQCSF
GFIYEREQLEATCPQCHQTFCVRCKRQWEEQHRGRSCEDFQNWKRMNDPE
YQAQGLAMYLQENGIDCPKCKFSYALARGGCMHFHCTQCRHQFCSGCYNA
FYAKNKCPEPNCRVKKSLHGHHPRDCLFYLRDWTALRLQKLLQDNNVMFN
TEPPGCRVIEQKEVPNGLRDEACGKETPAGYAGLCQAHYKEYLVSLINAH
SLDPATLYEVEELETATERYLHVRPQPLAGEDPPAYQARLLQKLTEEVPL
GQSIPR
Ligand information
Ligand IDL6B
InChIInChI=1S/C15H18N2O4/c1-21-13(18)7-4-8-16-14(19)11-9-10-5-2-3-6-12(10)17-15(11)20/h4,8-9H,2-3,5-7H2,1H3,(H,16,19)(H,17,20)/b8-4+
InChIKeyJTDAYDBLAIIQAZ-XBXARRHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C/C=C/NC(=O)C1=CC2=C(CCCC2)NC1=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)CC=CNC(=O)C1=CC2=C(CCCC2)NC1=O
FormulaC15 H18 N2 O4
Namemethyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-enoate
ChEMBL
DrugBank
ZINC
PDB chain6sc5 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sc5 Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L880 C885 H887 F888 H889
Binding residue
(residue number reindexed from 1)		L176 C181 H183 F184 H185
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:6sc5, PDBe:6sc5, PDBj:6sc5
PDBsum6sc5
PubMed31813847
UniProtQ96EP0|RNF31_HUMAN E3 ubiquitin-protein ligase RNF31 (Gene Name=RNF31)

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