Receptor
PDB id Resolution Class Description Source Keywords
3DB3 2.4 Å EC: 2.3.2.27 CRYSTAL STRUCTURE OF THE TANDEM TUDOR DOMAINS OF THE E3 UBIQ PROTEIN LIGASE UHRF1 IN COMPLEX WITH TRIMETHYLATED HISTONE P EPTIDE HOMO SAPIENS CELL CYCLE DNA DAMAGE DNA REPAIR TANDEM TUDOR DOMAINS LIMETAL BINDING DNA REPLICATION TRANSCRIPTIONAL SILENCING CHROMATIN PHOSPHORYLATION TRANSCRIPTION TRANSCRIPTION REUBL CONJUGATION PATHWAY ZINC-FINGER STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC DNA-BINDING METAL-BINNUCLEUS PHOSPHOPROTEIN
Ref.: RECOGNITION OF MULTIVALENT HISTONE STATES ASSOCIATE HETEROCHROMATIN BY UHRF1 PROTEIN. J.BIOL.CHEM. V. 286 24300 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THR ALA ARG M3L SER THR B:8;
 Valid;
 none;
 Kd = 211 uM
417.555 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XPI 2.2 Å EC: 2.3.2.27 STRUCTURE OF UHRF1 TTD IN COMPLEX WITH NV01 HOMO SAPIENS TTD DOMAIN SMALL MOLECULE LIGASE
Ref.: DISCOVERY OF SMALL-MOLECULE ANTAGONISTS OF THE H3K9 BINDING TO UHRF1 TANDEM TUDOR DOMAIN SLAS DISCOV V. 23 930 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5XPI Kd = 5.2 uM 8C3 C18 H25 N5 O2 S CCN(CC)CCC....
2 3DB3 Kd = 211 uM THR ALA ARG M3L SER THR n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5XPI Kd = 5.2 uM 8C3 C18 H25 N5 O2 S CCN(CC)CCC....
2 3DB3 Kd = 211 uM THR ALA ARG M3L SER THR n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5XPI Kd = 5.2 uM 8C3 C18 H25 N5 O2 S CCN(CC)CCC....
2 3DB3 Kd = 211 uM THR ALA ARG M3L SER THR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THR ALA ARG M3L SER THR; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 THR ALA ARG M3L SER THR 1 1
2 ALA ARG M3L SER 0.710526 1
3 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.608108 0.689655
4 ARG ARG ARG ARG ARG ARG ARG ARG 0.608108 0.689655
5 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.580247 0.706897
6 GLN THR ALA ARG M3L SER 0.534653 0.935484
7 ALA ILE ARG SER 0.5 0.762712
8 ARG ASP 0.486486 0.639344
9 BEZ NLE LYS ARG OAR 0.468354 0.637931
10 LYS LYS ARG LEU SER VAL GLU 0.463918 0.8
11 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.450549 0.741379
12 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.444444 0.75
13 LYS ALA ALA ARG M3L SER ALA 0.442308 0.966667
14 ARG GLU 0.441558 0.65
15 ALA ARG VAL SER MET ARG ARG MET SEP ASN 0.441176 0.735294
16 ALA ARG THR M3L GLN THR ALA ARG LYS 0.44 0.934426
17 LYS GLN THR ALA ARG M3L SER THR GLY 0.438095 0.935484
18 VAL ALA PHE ARG SER 0.435644 0.737705
19 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.435644 0.919355
20 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.431579 0.650794
21 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.431373 0.919355
22 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.425 0.810345
23 ARG ASP ARG ALA ALA LYS LEU 0.421053 0.762712
24 ACE GLN THR ALA ARG PRK SER THR 0.418182 0.734375
25 ARG VAL 0.413333 0.694915
26 VAL ARG MET 0.409091 0.745763
27 ARG ARG ARG GLU ARG SER PRO THR ARG 0.408333 0.680556
28 ASN ALA ARG SER ALA SEP PHE SER GLN GLY 0.407407 0.676471
29 GLY ARG GLY ASP SER PRO 0.40625 0.677419
30 ACE GLN THR ALA ARG KCR SER THR 0.403509 0.746032
31 ACE LYS ARG ARG LYS SEP VAL 0.401961 0.753846
Similar Ligands (3D)
Ligand no: 1; Ligand: THR ALA ARG M3L SER THR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XPI; Ligand: 8C3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5xpi.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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