Receptor
PDB id Resolution Class Description Source Keywords
2TMK 2.4 Å EC: 2.7.4.9 YEAST THYMIDYLATE KINASE COMPLEXED WITH 3'-AZIDO-3'-DEOXYTHY MONOPHOSPHATE (AZT-MP) SACCHAROMYCES CEREVISIAE TRANSFERASE (PHOSPHOTRANSFERASE) KINASE THYMIDINE ACTIVATIPATHWAY ENZYME AZT PHOSPHOTRANSFERASE
Ref.: STRUCTURE OF THYMIDYLATE KINASE REVEALS THE CAUSE B LIMITING STEP IN AZT ACTIVATION. NAT.STRUCT.BIOL. V. 4 601 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATM A:217;
B:217;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P CC1=C...
SO4 A:218;
B:218;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TMK 2 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF YEAST THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR TP5A AT 2.0 A RESOLUTION: I MPLICATIONS FOR CATALYSIS AND AZT ACTIVATION SACCHAROMYCES CEREVISIAE KINASE PHOSPHOTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF YEAST THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR P1-(5'-ADENOSYL) P5-(5'-THYMIDYL) PENTAPHOSPHATE (TP5A) AT 2.0 A RESOLUTION: IMPLICATIONS FOR CATALYSIS AND AZT ACTIVATION. BIOCHEMISTRY V. 37 3
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2TMK - ATM C10 H14 N5 O7 P CC1=CN(C(=....
2 3TMK Kd = 135 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
3 1TMK - TMP C10 H15 N2 O8 P CC1=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2TMK - ATM C10 H14 N5 O7 P CC1=CN(C(=....
2 3TMK Kd = 135 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
3 1TMK - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2YOH Ki = 11 uM WMJ C17 H19 N5 O7 CC1=CN(C(=....
2 2YOF Ki = 25 uM 74W C18 H18 Cl F3 N4 O4 S CC1=CN(C(=....
3 2WWF - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 2YOG Ki = 31 uM 74X C18 H18 Cl F3 N4 O4 S CC1=CN(C(=....
5 2V54 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
6 4QGF ic50 = 69 nM 32B C27 H30 Cl N3 O6 CC[C@H](c1....
7 4QG7 ic50 = 10 nM 32K C25 H26 Cl N3 O6 CC1=CN(C(=....
8 4QGH ic50 = 1 nM 32E C28 H31 Cl F N3 O5 CC1=CN(C(=....
9 4GFD Ki = 330 pM 0YB C29 H34 Br N3 O5 CC1=CN(C(=....
10 2CCJ - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 2CCG - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4HDC ic50 = 1.2 nM 13Y C28 H32 Cl N3 O5 CC1=CN(C(=....
13 4HEJ ic50 = 24000 nM 14D C24 H24 F3 N3 O3 CC1=CN(C(=....
14 4GSY ic50 = 120 nM 0Y5 C25 H24 F3 N3 O5 CC1=CN(C(=....
15 4HLC ic50 = 174 nM T05 C24 H25 N3 O7 S Cc1cccc(c1....
16 4TMK Kd = 20 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
17 1E2Q - TMP C10 H15 N2 O8 P CC1=CN(C(=....
18 1E9C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 1NN0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1E2G - TMP C10 H15 N2 O8 P CC1=CN(C(=....
21 1NN1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
22 1NMX - FDM C10 H14 F N2 O7 P CC1=CN(C(=....
23 1E2E - AF3 Al F3 F[Al](F)F
24 1NN5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
25 1E9B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1E2D - TMP C10 H15 N2 O8 P CC1=CN(C(=....
27 1E99 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
28 1NMY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 2XX3 - TAE C9 H14 N2 O8 P2 CC1=CN(C(=....
30 1NMZ - NYM C10 H16 N3 O7 P CC1=CN(C(=....
31 1E9D - ATM C10 H14 N5 O7 P CC1=CN(C(=....
32 1NN3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1E9A - Z5A C20 H24 N10 O22 P5 CC1=CN(C(=....
34 1E9F - TMP C10 H15 N2 O8 P CC1=CN(C(=....
35 1E9E - TMP C10 H15 N2 O8 P CC1=CN(C(=....
36 1E98 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
37 1E2F - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
38 2TMK - ATM C10 H14 N5 O7 P CC1=CN(C(=....
39 3TMK Kd = 135 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
40 1TMK - TMP C10 H15 N2 O8 P CC1=CN(C(=....
41 5X8C - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
42 5ZB4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
43 5ZAX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 5X86 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
45 5X8B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 3UWO ic50 = 20 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
47 3UXM ic50 = 17 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
48 5UIV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 5XB2 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50 5XB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5XAI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
52 5H56 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
53 5H5B - FLC C6 H5 O7 C(C(=O)[O-....
54 5H5K - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATM; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 ATM 1 1
2 AZD 0.813333 0.986667
3 ABT 0.753086 0.961039
4 AZZ 0.728571 0.88
5 TMP 0.64 0.906667
6 NYM 0.61039 0.907895
7 FDM 0.61039 0.871795
8 THP 0.602564 0.918919
9 TYD 0.542169 0.894737
10 T3P 0.525641 0.893333
11 2DT 0.525641 0.906667
12 Z5A 0.517241 0.847059
13 TTP 0.517241 0.894737
14 LLT 0.513514 0.779221
15 THM 0.513514 0.779221
16 TBD 0.494253 0.884615
17 ATY 0.488889 0.871795
18 0DN 0.480519 0.766234
19 5HU 0.464286 0.87013
20 DAU 0.46 0.8375
21 TLO 0.453608 0.848101
22 UFP 0.452381 0.835443
23 TDX 0.45 0.848101
24 1JB 0.45 0.8375
25 18T 0.45 0.8375
26 TRH 0.45 0.8375
27 BRU 0.447059 0.835443
28 0FX 0.446602 0.839506
29 5IU 0.44186 0.835443
30 T3F 0.441176 0.839506
31 T3Q 0.441176 0.839506
32 DT DT DT 0.438776 0.87013
33 QDM 0.438095 0.829268
34 T46 0.436893 0.8375
35 3R2 0.435644 0.82716
36 TXS 0.435294 0.75
37 FNF 0.433962 0.85
38 1YF 0.433962 0.85
39 MMF 0.432692 0.839506
40 DT DT DT DT DT 0.431373 0.896104
41 4TG 0.429907 0.85
42 D3T 0.428571 0.894737
43 DWN 0.427184 0.839506
44 3YN 0.427184 0.8375
45 T3S 0.425287 0.75
46 D4M 0.423529 0.864865
47 0N2 0.423077 0.829268
48 AKM 0.420561 0.821429
49 JHZ 0.420561 0.819277
50 TPE 0.417476 0.82716
51 BVP 0.413043 0.87013
52 DT DT PST 0.409524 0.82716
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TMK; Ligand: T5A; 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: 3tmk.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3tmk.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3tmk.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3tmk.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3tmk.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3tmk.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3tmk.bio4) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3TMK; Ligand: T5A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3tmk.bio4) has 31 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback