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Receptor
PDB id Resolution Class Description Source Keywords
4AIA 1.8 Å EC: 3.2.2.20 THE STRUCTURAL BASIS OF 3-METHYLADENINE RECOGNITION BY 3-METHYLADENINE DNA GLYCOSYLASE I (TAG) FROM STAPHYLOCOCCUS STAPHYLOCOCCUS AUREUS HYDROLASE 3-METHYLADENINE RECOGNITION DNA REPAIR
Ref.: A MODEL FOR 3-METHYLADENINE RECOGNITION BY 3-METHYL DNA GLYCOSYLASE I (TAG) FROM STAPHYLOCOCCUS AUREUS. ACTA CRYSTALLOGR.,SECT.F V. 68 610 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADK A:400;
B:400;
C:400;
D:400;
E:400;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Kd = 220 uM
149.153 C6 H7 N5 Cn1cn...
SO4 A:1187;
C:1187;
E:1187;
E:1188;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:200;
B:200;
C:200;
D:200;
E:200;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AIA 1.8 Å EC: 3.2.2.20 THE STRUCTURAL BASIS OF 3-METHYLADENINE RECOGNITION BY 3-METHYLADENINE DNA GLYCOSYLASE I (TAG) FROM STAPHYLOCOCCUS STAPHYLOCOCCUS AUREUS HYDROLASE 3-METHYLADENINE RECOGNITION DNA REPAIR
Ref.: A MODEL FOR 3-METHYLADENINE RECOGNITION BY 3-METHYL DNA GLYCOSYLASE I (TAG) FROM STAPHYLOCOCCUS AUREUS. ACTA CRYSTALLOGR.,SECT.F V. 68 610 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AIA Kd = 220 uM ADK C6 H7 N5 Cn1cnc(c-2....
2 4AI5 Kd = 1.2 mM ADK C6 H7 N5 Cn1cnc(c-2....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AIA Kd = 220 uM ADK C6 H7 N5 Cn1cnc(c-2....
2 4AI5 Kd = 1.2 mM ADK C6 H7 N5 Cn1cnc(c-2....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AIA Kd = 220 uM ADK C6 H7 N5 Cn1cnc(c-2....
2 4AI5 Kd = 1.2 mM ADK C6 H7 N5 Cn1cnc(c-2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ADK 1 1
2 ADZ 0.6 0.785714
3 L21 0.415094 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AIA; Ligand: ADK; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 4aia.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1XS1 DUT None
2 4P6X HCY 1.59574
3 4XOQ F42 2.12766
4 3W6C NAG NAG 2.12766
5 1Q6D GLC GLC 2.65957
6 2QCX PF1 2.65957
7 3B99 U51 3.19149
8 3KF3 FRU 3.19149
9 2C6Q NDP 3.19149
10 2R0N TGC 3.7234
11 4E2J MOF 4.78723
12 2E4G TRP 4.78723
13 2VAT COA 5.85106
14 1VEM GLC GLC 5.85106
15 6CGZ HL6 5.85106
16 4C2V YJA 6.38298
17 5KJU 6TO 6.91489
18 6EUW BYB 7.36196
19 5UNJ RJW 8.51064
20 5ZM4 AKG 9.57447
21 5ZM4 9FU 9.57447
22 4NG2 OHN 12.234
23 3GN8 DEX 14.2857
24 1M2Z DEX 14.2857
25 3NDJ SAH 14.3617
26 3NDJ JHZ 14.3617
27 1WLE SRP 18.617
Pocket No.: 2; Query (leader) PDB : 4AIA; Ligand: ADK; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4aia.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1JCM 137 None
2 5HZ9 5M8 None
3 5L13 6ZE 4.25532
4 5A4W QCT 4.25532
5 4J8T DOG 4.37956
6 1LPD ADE 4.78723
7 3FYP PEP 4.78723
8 2BJU IH4 6.91489
9 5T67 JHZ 7.97872
10 6G5J EM8 9.69697
11 6HTO 5AD 10.1064
12 6HTO MET 10.1064
13 4PIO SAH 10.1064
14 4PIO AVI 10.1064
15 5FKP 6UL 11.1111
16 3RMK BML 12.766
17 4Z1D PEP 19.1489
Pocket No.: 3; Query (leader) PDB : 4AIA; Ligand: ADK; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 4aia.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3VRV YSD 3.19149
2 3GNE FLC 3.7234
3 1NE6 SP1 4.78723
4 1GTE FMN 4.78723
5 1GTE IUR 4.78723
6 1MDB AMP DBH 5.85106
7 5IXH OTP 6.21118
8 1F4X MGS 6.38298
9 5YJF SAH 9.57447
10 5YJF 8WO 9.57447
11 3ZNR NU9 11.1702
12 3A23 GAL 13.8298
13 6D6L FY4 18.2353
14 3FC4 EDO 22.8723
Pocket No.: 4; Query (leader) PDB : 4AIA; Ligand: ADK; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4aia.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1M5W DXP 2.12766
2 4MO2 FDA 2.65957
3 2NLI FMN 5.85106
4 2GMH UQ5 6.38298
5 2PWG CTS 7.44681
6 2JIG PD2 12.234
Pocket No.: 5; Query (leader) PDB : 4AIA; Ligand: ADK; Similar sites found with APoc: 9
This union binding pocket(no: 5) in the query (biounit: 4aia.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3CH6 NAP 1.59574
2 3CH6 311 1.59574
3 2ACO VCA 2.89017
4 4DOO DAO 3.19149
5 2GQT FAD 5.31915
6 1YUC EPH 8.51064
7 2WEI VGG 10.1064
8 1XG4 ICT 11.7021
9 1J5P NAD 20.7447
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