Structure of PDB 3wgw Chain A Binding Site BS02

Receptor Information
>3wgw Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFEARLVQGSILKKVLEALKDLINEACWDISSSGVNLQSMDSSHVSLVQL
TLRSEGFDTYRCDRNLAMGVNLTSMSKILKCAGNEDIITLRAEDNADTLA
LVFEAPNQEKVSDYEMKLMDLDVEQLGIPEQEYSCVVKMPSGEFARICRD
LSHIGDAVVISCAKDGVKFSASGELGNGNIKLSQTEAVTIEMNEPVQLTF
ALRYLNFFTKATPLSSTVTLSMSADVPLVVEYKIADMGHLKYYLAPKI
Ligand information
Ligand IDT2B
InChIInChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1
InChIKeyNKOSKXJRVWVXRI-JTQLQIEISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO
CACTVS 3.385N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
CACTVS 3.385N[CH](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
OpenEye OEToolkits 1.7.6c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I
OpenEye OEToolkits 1.7.6c1cc(ccc1O)Oc2c(cc(cc2I)CC(CO)N)I
FormulaC15 H15 I2 N O3
Name4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
ChEMBLCHEMBL2348305
DrugBank
ZINCZINC000095605533
PDB chain3wgw Chain A Residue 303 [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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PDB3wgw A small molecule inhibitor of monoubiquitinated Proliferating Cell Nuclear Antigen (PCNA) inhibits repair of interstrand DNA cross-link, enhances DNA double strand break, and sensitizes cancer cells to cisplatin.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D165 K181 L182 S183
Binding residue
(residue number reindexed from 1)		D165 K181 L182 S183
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.89,IC50=1.3uM
BindingDB: IC50=1300nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000701 purine-specific mismatch base pair DNA N-glycosylase activity
GO:0003677 DNA binding
GO:0003682 chromatin binding
GO:0003684 damaged DNA binding
GO:0005515 protein binding
GO:0019899 enzyme binding
GO:0030331 nuclear estrogen receptor binding
GO:0030337 DNA polymerase processivity factor activity
GO:0030971 receptor tyrosine kinase binding
GO:0032139 dinucleotide insertion or deletion binding
GO:0032405 MutLalpha complex binding
GO:0035035 histone acetyltransferase binding
GO:0042802 identical protein binding
GO:0044877 protein-containing complex binding
GO:0070182 DNA polymerase binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006260 DNA replication
GO:0006272 leading strand elongation
GO:0006275 regulation of DNA replication
GO:0006281 DNA repair
GO:0006287 base-excision repair, gap-filling
GO:0006298 mismatch repair
GO:0006979 response to oxidative stress
GO:0007507 heart development
GO:0019985 translesion synthesis
GO:0030855 epithelial cell differentiation
GO:0031297 replication fork processing
GO:0032077 positive regulation of deoxyribonuclease activity
GO:0032355 response to estradiol
GO:0033993 response to lipid
GO:0034644 cellular response to UV
GO:0044849 estrous cycle
GO:0045739 positive regulation of DNA repair
GO:0045740 positive regulation of DNA replication
GO:0046686 response to cadmium ion
GO:0070301 cellular response to hydrogen peroxide
GO:0071466 cellular response to xenobiotic stimulus
GO:0071548 response to dexamethasone
GO:0097421 liver regeneration
GO:1900264 positive regulation of DNA-directed DNA polymerase activity
GO:1902065 response to L-glutamate
GO:1902990 mitotic telomere maintenance via semi-conservative replication
Cellular Component
GO:0000307 cyclin-dependent protein kinase holoenzyme complex
GO:0000781 chromosome, telomeric region
GO:0000785 chromatin
GO:0001673 male germ cell nucleus
GO:0005634 nucleus
GO:0005652 nuclear lamina
GO:0005654 nucleoplasm
GO:0005657 replication fork
GO:0005813 centrosome
GO:0016604 nuclear body
GO:0030894 replisome
GO:0043596 nuclear replication fork
GO:0043626 PCNA complex
GO:0070062 extracellular exosome
GO:0070557 PCNA-p21 complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3wgw, PDBe:3wgw, PDBj:3wgw
PDBsum3wgw
PubMed24474685
UniProtP12004|PCNA_HUMAN Proliferating cell nuclear antigen (Gene Name=PCNA)

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