Structure of PDB 6sc8 Chain A Binding Site BS01

Receptor Information
>6sc8 Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QECAVCGWALPHNRMQALTSCECTICPDCFRQHFTIALKEKHITDMVCPA
CGRPDLTDDTQLLSYFSTLDIQLRESLEPDAYALFHKKLTEGVLMRDPKF
LWCAQCSFGFIYEREQLEATCPQCHQTFCVRCKRQWEEQHRGRSCEDFQN
WKRMNDPEYQAQGLAMYLQENGIDCPKCKFSYALARGGCMHFHCTQCRHQ
FCSGCYNAFYAKNKCPEPNCRVKKSLHGHHPRDCLFYLRDWTALRLQKLL
QDNNVMFNTEPPGCRVIEQKEVPNGLRDEACGKETPAGYAGLCQAHYKEY
LVSLINAHSLDPATLYEVEELETATERYLHVRPQPLAGEDPPAYQARLLQ
KLTEEVPLGQSIPRR
Ligand information
Ligand IDL6E
InChIInChI=1S/C17H21N3O5/c1-18-14(21)10-25-15(22)7-4-8-19-16(23)12-9-11-5-2-3-6-13(11)20-17(12)24/h4,7,9H,2-3,5-6,8,10H2,1H3,(H,18,21)(H,19,23)(H,20,24)/b7-4+
InChIKeyTVQYRIKRPWLBEA-QPJJXVBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)COC(=O)/C=C/CNC(=O)C1=CC2=C(CCCC2)NC1=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC(=O)COC(=O)C=CCNC(=O)C1=CC2=C(CCCC2)NC1=O
CACTVS 3.385CNC(=O)COC(=O)\C=C\CNC(=O)C1=CC2=C(CCCC2)NC1=O
FormulaC17 H21 N3 O5
Name[2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain6sc8 Chain A Residue 2001 [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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PDB6sc8 Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Resolution2.106 Å
Binding residue
(original residue number in PDB)		L880 C885 H887 F888 H889 T891
Binding residue
(residue number reindexed from 1)		L184 C189 H191 F192 H193 T195
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:6sc8, PDBe:6sc8, PDBj:6sc8
PDBsum6sc8
PubMed31813847
UniProtQ96EP0|RNF31_HUMAN E3 ubiquitin-protein ligase RNF31 (Gene Name=RNF31)

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