Receptor
PDB id Resolution Class Description Source Keywords
4O4K 2.1 Å EC: 7.-.-.- DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DIRECTED BY MRE11 NUCLEASE ACTIVITIES THERMOTOGA MARITIMA DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR THERMOPHILIC MRE11REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BINDING PROTEIN-COMPLEX
Ref.: DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DI DISTINCT MRE11 NUCLEASE ACTIVITIES. MOL.CELL V. 53 7 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:402;
B:401;
B:402;
A:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
2PK A:403;
B:403;
Valid;
Valid;
none;
none;
submit data
222.264 C10 H10 N2 O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O4K 2.1 Å EC: 7.-.-.- DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DIRECTED BY MRE11 NUCLEASE ACTIVITIES THERMOTOGA MARITIMA DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR THERMOPHILIC MRE11REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BINDING PROTEIN-COMPLEX
Ref.: DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DI DISTINCT MRE11 NUCLEASE ACTIVITIES. MOL.CELL V. 53 7 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4O24 - 2Q0 C14 H17 N O2 S2 CC(C)CN1C(....
2 4O4K - 2PK C10 H10 N2 O2 S c1cc(ccc1C....
3 4O5G - 2PV C10 H11 N3 O S c1cc(ccc1C....
4 4O43 - 2PW C14 H17 N O2 S2 CC[C@@H](C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4O24 - 2Q0 C14 H17 N O2 S2 CC(C)CN1C(....
2 4O4K - 2PK C10 H10 N2 O2 S c1cc(ccc1C....
3 4O5G - 2PV C10 H11 N3 O S c1cc(ccc1C....
4 4O43 - 2PW C14 H17 N O2 S2 CC[C@@H](C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4O24 - 2Q0 C14 H17 N O2 S2 CC(C)CN1C(....
2 4O4K - 2PK C10 H10 N2 O2 S c1cc(ccc1C....
3 4O5G - 2PV C10 H11 N3 O S c1cc(ccc1C....
4 4O43 - 2PW C14 H17 N O2 S2 CC[C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2PK 1 1
2 2PV 0.697674 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 4o4k.bio2) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.00466 0.46583 None
2 3KP6 SAL 0.01461 0.42421 None
3 2AWN ADP 0.01033 0.42153 2.08333
4 3MWL 8OX 0.01456 0.41923 2.41546
5 4UXU MLK 0.007587 0.44977 2.75229
6 3JQF AX2 0.02186 0.41145 2.77778
7 5SVV FMN 0.002565 0.40232 2.91971
8 2CBZ ATP 0.01619 0.41702 2.95359
9 2GN2 C5P 0.02399 0.40366 2.97619
10 4DFU QUE 0.02432 0.4076 3.10559
11 4AG5 ADP 0.02996 0.40388 3.27381
12 3AB4 THR 0.01486 0.41434 3.37079
13 2Q8H TF4 0.01757 0.41626 3.57143
14 3SJK LYS PRO VAL LEU ARG THR ALA 0.03341 0.40445 3.68421
15 2ZWS PLM 0.00423 0.42805 3.86905
16 2WKQ FMN 0.009803 0.40069 3.91566
17 3LRE ADP 0.01365 0.42467 4.16667
18 1V6A TRE 0.006345 0.43994 4.21687
19 1N9L FMN 0.002873 0.42417 4.58716
20 1JJ7 ADP 0.02007 0.41112 4.61538
21 1HSR BHO 0.04528 0.4012 4.65116
22 2B6N ALA PRO THR 0.03744 0.4007 4.67626
23 2NCD ADP 0.03245 0.40231 5.35714
24 2XEM SSV 0.02336 0.40044 6.66667
25 2F67 12B 0.004871 0.45155 8.07453
26 2PR5 FMN 0.005114 0.41315 8.33333
27 4EES FMN 0.008536 0.40013 8.69565
28 4R38 RBF 0.006418 0.40548 9.28571
29 2E1A MSE 0.0264 0.40163 9.33333
30 1K1Y ACR 0.01451 0.40311 9.52381
31 3H0L ADP 0.02386 0.40388 9.57447
32 4HIA FMN 0.007777 0.40637 9.65909
33 4MGA 27L 0.007726 0.44335 9.80392
34 3R9V DXC 0.009935 0.42996 10.1399
35 1S9D AFB 0.02235 0.4014 10.3659
36 2Z6C FMN 0.0018 0.43309 11.6279
37 1GOJ ADP 0.01313 0.42579 12.5
38 2CB8 MYA 0.02722 0.40765 12.6437
39 4CQK PIO 0.03979 0.4012 12.766
40 1L0I PSR 0.04807 0.4013 14.1026
41 4RJD TFP 0.02047 0.41588 21.2121
Pocket No.: 2; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4o4k.bio3) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found: 11
This union binding pocket(no: 3) in the query (biounit: 4o4k.bio3) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GXO MQA 0.04832 0.41255 1.78571
2 3LKF PC 0.0191 0.43489 2.34114
3 2OG2 MLI 0.01676 0.41448 2.38095
4 3B9Q MLI 0.02646 0.42333 2.64901
5 3NV6 CAM 0.02236 0.41085 3.27381
6 2DTJ THR 0.04875 0.40884 3.37079
7 3P7N FMN 0.03289 0.40247 3.87597
8 2GN3 MMA 0.04374 0.4162 6.34921
9 2GN3 MAN 0.04759 0.41281 6.34921
10 4MGD 27N 0.04522 0.40416 9.80392
11 1DTL BEP 0.03433 0.41364 14.9068
Pocket No.: 4; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found: 13
This union binding pocket(no: 4) in the query (biounit: 4o4k.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WH8 II2 0.01468 0.41306 1.4881
2 4RPM HXC 0.02443 0.40599 2.38095
3 4OHB 5HM 0.01562 0.40757 2.63158
4 4C6H HE2 0.02274 0.40761 2.74914
5 4K7O EKZ 0.02472 0.40603 2.97619
6 4B1V LAB 0.01347 0.41073 3.27381
7 2GK6 ADP 0.02689 0.40509 3.27381
8 2V57 PRL 0.02017 0.41689 3.68421
9 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.0298 0.40229 3.87597
10 3AI3 SOL 0.01769 0.41328 4.94297
11 3KYQ DPV 0.01741 0.41365 5.02513
12 2IZ1 ATR 0.02297 0.40908 5.05952
13 1ZOY UQ1 0.03333 0.4023 7.76699
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