Structure of PDB 6kc6 Chain E Binding Site BS05

Receptor Information
>6kc6 Chain E (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGIDCPKCKFSYALARGGCMHFHCTQCRHQFCSGCYNAFYAKNKCPEPNC
RVKKSLHGHHPRDCLFYLRDWTALRLQKLLQDNNVMFNTEPPAGGGCRVI
EQKEVPNGLRDEACGKETPAGYAGLCQAHYKEYLVSLINAHSLDPATLYE
VEELETATERYLHVRPQPLAGEDPPAYQARLLQKLTEEVPLGQSIPRR
Ligand information
Ligand IDD60
InChIInChI=1S/C23H18F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2,4,6-12H,3,5H2,1H3,(H,26,27)(H,31,32)
InChIKeyNNCTWMTXMLKLDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(c(c2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O
FormulaC23 H18 F2 N4 O3
Name2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6kc6 Chain E Residue 1105 [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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PDB6kc6 Molecular bases for HOIPINs-mediated inhibition of LUBAC and innate immune responses.
Resolution2.123 Å
Binding residue
(original residue number in PDB)		G884 C885 M886 H887 F905 R935
Binding residue
(residue number reindexed from 1)		G18 C19 M20 H21 F39 R69
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:6kc6, PDBe:6kc6, PDBj:6kc6
PDBsum6kc6
PubMed32246052
UniProtQ96EP0|RNF31_HUMAN E3 ubiquitin-protein ligase RNF31 (Gene Name=RNF31)

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