Structure of PDB 5f6u Chain A Binding Site BS01

Receptor Information
>5f6u Chain A (length=156) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGAAGT
PWAGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDK
DWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQ
AKKFAP
Ligand information
Ligand ID5VK
InChIInChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
InChIKeyNLRSDRXKCXNRRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O
CACTVS 3.385CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
FormulaC17 H18 O4
Nameethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
ChEMBLCHEMBL5199188
DrugBank
ZINCZINC000584905285
PDB chain5f6u Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f6u Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Resolution1.552 Å
Binding residue
(original residue number in PDB)		E42 C43 K59 L60 R61
Binding residue
(residue number reindexed from 1)		E41 C42 K58 L59 R60
Annotation score1
Binding affinityMOAD: ic50=3mM
PDBbind-CN: -logKd/Ki=2.52,IC50=3mM
Enzymatic activity
Catalytic site (original residue number in PDB) C93
Catalytic site (residue number reindexed from 1) C92
Enzyme Commision number 2.3.2.-
Gene Ontology
Molecular Function
GO:0001221 transcription coregulator binding
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008134 transcription factor binding
GO:0016740 transferase activity
GO:0019787 ubiquitin-like protein transferase activity
GO:0019789 SUMO transferase activity
GO:0019899 enzyme binding
GO:0044388 small protein activating enzyme binding
GO:0061656 SUMO conjugating enzyme activity
GO:0071535 RING-like zinc finger domain binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006511 ubiquitin-dependent protein catabolic process
GO:0007059 chromosome segregation
GO:0007084 mitotic nuclear membrane reassembly
GO:0016925 protein sumoylation
GO:0030335 positive regulation of cell migration
GO:0032446 protein modification by small protein conjugation
GO:0036211 protein modification process
GO:0045892 negative regulation of DNA-templated transcription
GO:0051168 nuclear export
GO:0051301 cell division
GO:1903755 positive regulation of SUMO transferase activity
Cellular Component
GO:0000795 synaptonemal complex
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005643 nuclear pore
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016605 PML body
GO:0048471 perinuclear region of cytoplasm
GO:0106068 SUMO ligase complex
GO:1990234 transferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5f6u, PDBe:5f6u, PDBj:5f6u
PDBsum5f6u
PubMed27038327
UniProtP63279|UBC9_HUMAN SUMO-conjugating enzyme UBC9 (Gene Name=UBE2I)

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