Receptor
PDB id Resolution Class Description Source Keywords
4P4M 1.92 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF LEISHMANIA INFANTUM POLYMERASE BETA: TE COMPLEX LEISHMANIA INFANTUM DNA POLYMERASE TRANSFERASE-DNA COMPLEX
Ref.: STRUCTURES OF THE LEISHMANIA INFANTUM POLYMERASE BE DNA REPAIR (AMST.) V. 18 1 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DA DT DA DC DT DG E:6;
Invalid;
none;
submit data n/a n/a n/a n/a
MG A:402;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
DC DA DG DT DA D:1;
Invalid;
none;
submit data n/a n/a n/a n/a
NA A:403;
Part of Protein;
none;
submit data
22.99 Na [Na+]
D3T A:401;
Valid;
none;
submit data
466.169 C10 H17 N2 O13 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P4M 1.92 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF LEISHMANIA INFANTUM POLYMERASE BETA: TE COMPLEX LEISHMANIA INFANTUM DNA POLYMERASE TRANSFERASE-DNA COMPLEX
Ref.: STRUCTURES OF THE LEISHMANIA INFANTUM POLYMERASE BE DNA REPAIR (AMST.) V. 18 1 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4P4M - D3T C10 H17 N2 O13 P3 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4P4M - D3T C10 H17 N2 O13 P3 CC1=CN(C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4P4M - D3T C10 H17 N2 O13 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D3T; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 D3T 1 1
2 2DT 0.75 0.985714
3 TTP 0.62963 0.971831
4 TYD 0.542169 0.971831
5 D4T 0.541176 0.928571
6 AZD 0.511111 0.907895
7 ATY 0.505618 0.945205
8 TMP 0.464286 0.957747
9 ABT 0.463918 0.884615
10 D4D 0.45977 0.928571
11 TLO 0.453608 0.918919
12 T3P 0.451219 0.943662
13 1JB 0.45 0.906667
14 TRH 0.45 0.906667
15 TDX 0.45 0.918919
16 18T 0.45 0.906667
17 DT DC 0.449541 0.857143
18 DAU 0.445545 0.906667
19 FDM 0.44186 0.918919
20 NYM 0.44186 0.931507
21 T3F 0.441176 0.883117
22 T3Q 0.441176 0.883117
23 THP 0.436782 0.971429
24 3R2 0.435644 0.894737
25 0FX 0.432692 0.883117
26 MMF 0.432692 0.883117
27 TPE 0.431373 0.894737
28 ATM 0.428571 0.894737
29 DWN 0.427184 0.883117
30 3YN 0.427184 0.906667
31 QDM 0.424528 0.871795
32 T46 0.423077 0.906667
33 0N2 0.423077 0.871795
34 1YF 0.420561 0.894737
35 FNF 0.420561 0.894737
36 AKM 0.420561 0.8625
37 LLT 0.417722 0.847222
38 THM 0.417722 0.847222
39 4TG 0.416667 0.894737
40 TBD 0.413043 0.932432
41 DUT 0.413043 0.929577
42 JHZ 0.407407 0.860759
43 UTP 0.406593 0.875
44 T5A 0.401709 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P4M; Ligand: D3T; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4p4m.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H2K BOG 0.02145 0.40471 1.85185
2 2Q0D ATP 0.008282 0.43575 1.983
3 3JYY PPV 0.003504 0.43707 2.09059
4 3EYA FAD 0.02995 0.41211 3.1746
5 3ZLB ANP 0.02469 0.4016 3.43915
6 2V3A FAD 0.02154 0.42271 3.7037
7 2IO8 CYS 0.01045 0.40522 4.2328
8 1FL2 FAD 0.02972 0.41703 4.83871
9 3P13 RIP 0.01307 0.4032 6.25
10 3UVD MB3 0.001635 0.45143 6.45161
11 4BV6 FAD 0.03856 0.41176 6.61376
12 1KNY APC 0.004024 0.40327 7.11462
13 3ER9 3AT 0.001701 0.44998 7.40741
14 3KO0 TFP 0.01561 0.40291 9.90099
15 1RLJ FMN 0.01689 0.40306 10.0719
16 2F5Z FAD 0.04721 0.4086 18.75
17 2FKA BEF 0.01364 0.41927 20.9302
18 3B0X DGT 0.0000000000439 0.76915 41.5344
19 4I2D APC 0.000000002553 0.55143 42.328
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