Structure of PDB 6sc9 Chain A Binding Site BS01

Receptor Information
>6sc9 Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QECAVCGWALPHNRMQALTSCECTICPDCFRQHFTIALKEKHITDMVCPA
CGRQLLSYFSTLDIQLRESLEPDAYALFHKKLTEGVLMRDPKFLWCAQCS
FGFIYEREQLEATCPQCHQTFCVRCKRQWEEQHRGRSCEDFQNWKRMNDP
EYQAQGLAMYLQENGIDCPKCKFSYALARGGCMHFHCTQCRHQFCSGCYN
AFYAKNKCPEPNCRVKKSLHGHHPRDCLFYLRDWTALRLQKLLQDNNVMF
NTEPPGCRVIEQKEVPLRDEACGKETPAGYAGLCQAHYKEYLVSLINAHS
LDPATLYEVEELETATERYLHVRPQPLAGEDPPAYQARLLQKLTEEVPLG
QSIPR
Ligand information
Ligand IDL68
InChIInChI=1S/C23H16F2N4O3/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/h2-12H,1H3,(H,26,27)(H,31,32)/b5-3+
InChIKeyUMAKCENGRSEXNB-HWKANZROSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc(C(O)=O)c(/C=C/C(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
CACTVS 3.385Cn1cc(cn1)c2ccc(C(O)=O)c(C=CC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(c(c2)C=CC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O
FormulaC23 H16 F2 N4 O3
Name2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6sc9 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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PDB6sc9 Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		C885 H887 R935 D936
Binding residue
(residue number reindexed from 1)		C182 H184 R232 D233
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:6sc9, PDBe:6sc9, PDBj:6sc9
PDBsum6sc9
PubMed31813847
UniProtQ96EP0|RNF31_HUMAN E3 ubiquitin-protein ligase RNF31 (Gene Name=RNF31)

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