Receptor
PDB id Resolution Class Description Source Keywords
1afk 1.7 Å EC: 3.1.27.5 CRYSTAL STRUCTURE OF RIBONUCLEASE A IN COMPLEX WITH 5'- DIPHOSPHOADENOSINE-3'-PHOSPHATE BOS TAURUS HYDROLASE RIBONUCLEASE ENDONUCLEASE NUCLEOTIDE INHIBITOR
Ref.: CRYSTAL STRUCTURES OF RIBONUCLEASE A COMPLEXES WITH 5'-DIPHOSPHOADENOSINE 3'-PHOSPHATE AND 5'-DIPHOSPHOADENOSINE 2'-PHOSPHATE AT 1.7 A RESOLUTION. BIOCHEMISTRY V. 36 5578 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAP A:125;
B:125;
Valid;
Valid;
none;
none;
Ki = 240 nM
507.181 C10 H16 N5 O13 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U1B 2 Å EC: 3.1.27.5 STRUCTURE OF BOVINE PANCREATIC RIBONUCLEASE A IN COMPLEX WIT PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-PHOSPHA BOS TAURUS HYDROLASE RIBONUCLEASE ENDONUCLEASE NUCLEOTIDE INHIBITOR
Ref.: CONSERVATION OF MUS-MS ENZYME MOTIONS IN THE APO- A SUBSTRATE-MIMICKED STATE. J.AM.CHEM.SOC. V. 127 9167 2005
Members (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1Z6D Ki = 4.6 mM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1O0H Ki = 1.2 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
4 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
5 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
6 6PVW Ki = 0.48 uM OZV C10 H16 N5 O18 P5 c1nc(c2c(n....
7 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
8 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
10 2W5I Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
12 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
13 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
14 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
16 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
17 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
18 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
20 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
21 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
22 6PVV Ki = 1.4 uM 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
23 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
25 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
26 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
27 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
28 1RCN - DA DT DA DA n/a n/a
29 6PVX Ki = 0.068 uM U5F C9 H17 N2 O21 P5 C1=CN(C(=O....
30 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
31 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
33 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
34 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
35 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
36 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
38 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
39 3EV5 - TMO C3 H9 N O C[N+](C)(C....
40 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
41 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
42 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
43 6XHC - V2G C12 H17 N6 O8 P c1nc(c2c(n....
44 1W4O Ki = 3 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
45 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
46 2XOG Ki = 0.37 mM SFB C20 H28 N8 O11 S c1nc(c2c(n....
47 6YO1 - UVC C9 H12 N2 O9 V C1=CN(C(=O....
48 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
49 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
50 3EV3 - TBU C4 H10 O CC(C)(C)O
51 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
52 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
53 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
54 6QE9 - J9H C17 H18 N3 Pt Cc1ccc2ccc....
55 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
56 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
57 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
58 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 2XOI Ki = 0.00046 M SFB C20 H28 N8 O11 S c1nc(c2c(n....
60 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
61 5OGH - C3P C9 H14 N3 O8 P C1=CN(C(=O....
62 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
63 1F0V - DC DG n/a n/a
64 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
66 1Z6S Ki = 46 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
67 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
68 6F60 - DVW C27 H31 N7 O5 Pt CC1=CC=C2C....
69 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
71 5JLG - RU Ru [Ru+3]
70% Homology Family (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z6D Ki = 4.6 mM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1O0H Ki = 1.2 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
4 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
5 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
6 6PVW Ki = 0.48 uM OZV C10 H16 N5 O18 P5 c1nc(c2c(n....
7 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
8 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
10 2W5I Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
12 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
13 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
14 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
16 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
17 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
18 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
20 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
21 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
22 6PVV Ki = 1.4 uM 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
23 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
25 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
26 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
27 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
28 1RCN - DA DT DA DA n/a n/a
29 6PVX Ki = 0.068 uM U5F C9 H17 N2 O21 P5 C1=CN(C(=O....
30 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
31 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
33 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
34 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
35 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
36 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
38 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
39 3EV5 - TMO C3 H9 N O C[N+](C)(C....
40 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
41 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
42 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
43 6XHC - V2G C12 H17 N6 O8 P c1nc(c2c(n....
44 1W4O Ki = 3 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
45 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
46 2XOG Ki = 0.37 mM SFB C20 H28 N8 O11 S c1nc(c2c(n....
47 6YO1 - UVC C9 H12 N2 O9 V C1=CN(C(=O....
48 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
49 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
50 3EV3 - TBU C4 H10 O CC(C)(C)O
51 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
52 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
53 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
54 6QE9 - J9H C17 H18 N3 Pt Cc1ccc2ccc....
55 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
56 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
57 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
58 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 2XOI Ki = 0.00046 M SFB C20 H28 N8 O11 S c1nc(c2c(n....
60 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
61 5OGH - C3P C9 H14 N3 O8 P C1=CN(C(=O....
62 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
63 1F0V - DC DG n/a n/a
64 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
66 1Z6S Ki = 46 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
67 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
68 6F60 - DVW C27 H31 N7 O5 Pt CC1=CC=C2C....
69 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
71 5JLG - RU Ru [Ru+3]
72 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
73 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
74 3DJO Ki = 40.8 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
75 1N3Z - U3P C9 H13 N2 O9 P C1=CN(C(=O....
76 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
77 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
78 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
79 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
80 3DJX Ki = 1557.9 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
81 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
50% Homology Family (83)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z6D Ki = 4.6 mM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1O0H Ki = 1.2 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
4 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
5 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
6 6PVW Ki = 0.48 uM OZV C10 H16 N5 O18 P5 c1nc(c2c(n....
7 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
8 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
10 2W5I Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
12 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
13 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
14 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
16 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
17 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
18 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
20 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
21 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
22 6PVV Ki = 1.4 uM 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
23 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
25 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
26 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
27 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
28 1RCN - DA DT DA DA n/a n/a
29 6PVX Ki = 0.068 uM U5F C9 H17 N2 O21 P5 C1=CN(C(=O....
30 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
31 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
33 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
34 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
35 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
36 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
38 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
39 3EV5 - TMO C3 H9 N O C[N+](C)(C....
40 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
41 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
42 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
43 6XHC - V2G C12 H17 N6 O8 P c1nc(c2c(n....
44 1W4O Ki = 3 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
45 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
46 2XOG Ki = 0.37 mM SFB C20 H28 N8 O11 S c1nc(c2c(n....
47 6YO1 - UVC C9 H12 N2 O9 V C1=CN(C(=O....
48 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
49 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
50 3EV3 - TBU C4 H10 O CC(C)(C)O
51 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
52 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
53 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
54 6QE9 - J9H C17 H18 N3 Pt Cc1ccc2ccc....
55 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
56 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
57 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
58 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 2XOI Ki = 0.00046 M SFB C20 H28 N8 O11 S c1nc(c2c(n....
60 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
61 5OGH - C3P C9 H14 N3 O8 P C1=CN(C(=O....
62 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
63 1F0V - DC DG n/a n/a
64 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
66 1Z6S Ki = 46 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
67 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
68 6F60 - DVW C27 H31 N7 O5 Pt CC1=CC=C2C....
69 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
71 5JLG - RU Ru [Ru+3]
72 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
73 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
74 3DJO Ki = 40.8 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
75 1N3Z - U3P C9 H13 N2 O9 P C1=CN(C(=O....
76 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
77 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
78 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
79 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
80 3DJX Ki = 1557.9 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
81 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
82 5ARK - UMP C9 H13 N2 O8 P C1[C@@H]([....
83 2RNF - UM3 C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAP; Similar ligands found: 438
No: Ligand ECFP6 Tc MDL keys Tc
1 PAP 1 1
2 A3P 0.835616 0.985507
3 PPS 0.810127 0.884615
4 3AM 0.72973 0.942857
5 ADP 0.708861 0.985714
6 ATR 0.707317 0.985507
7 7D3 0.683544 0.917808
8 2A5 0.674699 0.931507
9 ATP 0.642857 0.985714
10 HEJ 0.642857 0.985714
11 5FA 0.635294 0.985714
12 AQP 0.635294 0.985714
13 A2D 0.62963 0.957747
14 B4P 0.626506 0.957747
15 AP5 0.626506 0.957747
16 0WD 0.622642 0.907895
17 AN2 0.619048 0.971831
18 A22 0.615385 0.971831
19 ETB 0.614679 0.821429
20 DCA 0.614679 0.811765
21 BA3 0.614458 0.957747
22 7D4 0.611765 0.917808
23 AGS 0.609195 0.932432
24 COA 0.603604 0.811765
25 0T1 0.603604 0.811765
26 AT4 0.6 0.945205
27 9BG 0.598131 0.907895
28 ACQ 0.595506 0.958333
29 ANP 0.595506 0.958333
30 A2P 0.595238 0.971014
31 PUA 0.594595 0.896104
32 6YZ 0.593407 0.958333
33 M33 0.593023 0.944444
34 AMP 0.592593 0.957143
35 A 0.592593 0.957143
36 CAO 0.587719 0.784091
37 30N 0.587719 0.741935
38 COS 0.587719 0.793103
39 AMX 0.587719 0.821429
40 2AM 0.5875 0.957143
41 HQG 0.586957 0.971831
42 A2R 0.586957 0.971831
43 DAT 0.586207 0.917808
44 ACP 0.586207 0.958333
45 CUU 0.586207 0.985714
46 CMX 0.582609 0.811765
47 SCO 0.582609 0.811765
48 AV2 0.582418 0.930556
49 APR 0.579545 0.957747
50 AR6 0.579545 0.957747
51 T99 0.577778 0.945205
52 TAT 0.577778 0.945205
53 FAM 0.577586 0.793103
54 ACO 0.577586 0.784091
55 FCX 0.577586 0.784091
56 ATP A A A 0.575758 0.916667
57 ATP A 0.575758 0.916667
58 APU 0.575472 0.906667
59 7D5 0.575 0.890411
60 AD9 0.573034 0.958333
61 HAX 0.57265 0.793103
62 25L 0.571429 0.971831
63 NMX 0.571429 0.75
64 ADQ 0.568421 0.931507
65 3KK 0.567797 0.793103
66 FYN 0.567797 0.811765
67 AMP MG 0.566265 0.915493
68 COK 0.563025 0.793103
69 CA6 0.563025 0.71875
70 OXK 0.563025 0.793103
71 MCD 0.563025 0.793103
72 SOP 0.563025 0.793103
73 YZS 0.563025 0.71875
74 KGP 0.563025 0.71875
75 KGJ 0.561983 0.741935
76 APC 0.561798 0.945205
77 1VU 0.558333 0.784091
78 CMC 0.558333 0.793103
79 CO6 0.558333 0.793103
80 ADX 0.556818 0.860759
81 CA0 0.556818 0.931507
82 NA7 0.556701 0.945205
83 LQJ 0.554455 0.930556
84 SCD 0.553719 0.811765
85 CAJ 0.553719 0.793103
86 2MC 0.553719 0.758242
87 45A 0.552941 0.90411
88 ABM 0.552941 0.90411
89 MC4 0.552846 0.75
90 KG4 0.550562 0.931507
91 50T 0.550562 0.944444
92 A1S 0.54918 0.793103
93 MLC 0.54918 0.793103
94 1HE 0.54918 0.775281
95 BCO 0.54918 0.793103
96 IVC 0.54918 0.802326
97 3HC 0.54918 0.802326
98 ATF 0.548387 0.945205
99 KFV 0.548387 0.726316
100 KGA 0.548387 0.734043
101 SRA 0.547619 0.905405
102 G3D 0.547368 0.918919
103 3OD 0.545455 0.931507
104 ADP MG 0.545455 0.929577
105 ADP BEF 0.545455 0.929577
106 CAA 0.544715 0.802326
107 YE1 0.544715 0.802326
108 LCV 0.544715 0.71134
109 MCA 0.544715 0.784091
110 COO 0.544715 0.793103
111 SO5 0.544715 0.71134
112 PRX 0.544444 0.88
113 25A 0.541667 0.957747
114 SCA 0.540323 0.793103
115 YXR 0.540323 0.71875
116 2CP 0.540323 0.784091
117 YXS 0.540323 0.71875
118 A12 0.54023 0.945205
119 AP2 0.54023 0.945205
120 ADN 0.539474 0.830986
121 RAB 0.539474 0.830986
122 XYA 0.539474 0.830986
123 AU1 0.539326 0.958333
124 HGG 0.536 0.793103
125 BYC 0.536 0.793103
126 IRC 0.536 0.802326
127 COW 0.536 0.784091
128 CA8 0.536 0.71875
129 1GZ 0.536 0.784091
130 COF 0.536 0.775281
131 3CP 0.536 0.793103
132 2KQ 0.536 0.775281
133 PAX 0.533898 0.839506
134 FAQ 0.531746 0.793103
135 BCA 0.531746 0.784091
136 4CA 0.531746 0.784091
137 CCQ 0.53125 0.758242
138 00A 0.530612 0.87013
139 OVE 0.529412 0.917808
140 GRA 0.527559 0.793103
141 HXC 0.527559 0.775281
142 DTP 0.526882 0.917808
143 3AT 0.526882 0.985714
144 SRP 0.526316 0.893333
145 OOB 0.525773 0.917808
146 OZV 0.525773 0.957747
147 OAD 0.525253 0.931507
148 9X8 0.525253 0.906667
149 TGC 0.523438 0.784091
150 ATP MG 0.521739 0.929577
151 APC MG 0.521739 0.90411
152 ADP PO3 0.521739 0.929577
153 5AL 0.521277 0.917808
154 8LE 0.521277 0.881579
155 A3R 0.520408 0.894737
156 A1R 0.520408 0.894737
157 CIC 0.51938 0.793103
158 1CZ 0.51938 0.784091
159 2NE 0.51938 0.775281
160 CO8 0.51938 0.775281
161 S0N 0.51938 0.793103
162 BEF ADP 0.516129 0.90411
163 ANP MG 0.515789 0.917808
164 QA7 0.515464 0.881579
165 MAP 0.515464 0.932432
166 8LQ 0.515464 0.893333
167 UCC 0.515385 0.775281
168 0FQ 0.515385 0.793103
169 MYA 0.515385 0.775281
170 4CO 0.515385 0.784091
171 5F9 0.515385 0.775281
172 DCC 0.515385 0.775281
173 ST9 0.515385 0.775281
174 MFK 0.515385 0.775281
175 DLL 0.515152 0.917808
176 JNT 0.515152 0.931507
177 38V 0.512605 0.873418
178 01A 0.51145 0.758242
179 0ET 0.51145 0.775281
180 UBG 0.51145 0.851852
181 GAP 0.510638 0.88
182 8LH 0.510417 0.893333
183 ADP BMA 0.51 0.905405
184 N9V 0.507692 0.784091
185 WCA 0.507576 0.775281
186 CS8 0.507576 0.766667
187 1CV 0.507576 0.793103
188 ADV 0.505376 0.918919
189 RBY 0.505376 0.918919
190 PAJ 0.50505 0.871795
191 AMO 0.50505 0.918919
192 4KX 0.503759 0.766667
193 UOQ 0.503759 0.775281
194 HDC 0.503759 0.775281
195 NHW 0.503759 0.775281
196 NHM 0.503759 0.775281
197 ALF ADP 0.5 0.857143
198 KMQ 0.5 0.918919
199 FYA 0.5 0.891892
200 VO4 ADP 0.5 0.931507
201 MRR 0.5 0.775281
202 MRS 0.5 0.775281
203 12D 0.5 0.795181
204 HFQ 0.5 0.775281
205 FA5 0.5 0.893333
206 BIS 0.5 0.92
207 J5H 0.496296 0.793103
208 DAK 0.496296 0.766667
209 YNC 0.496296 0.784091
210 3UK 0.49505 0.905405
211 8QN 0.494949 0.917808
212 5SV 0.494949 0.835443
213 V3L 0.494737 0.957747
214 SON 0.494505 0.918919
215 8Z2 0.492647 0.766667
216 DQV 0.490741 0.944444
217 LAD 0.490196 0.848101
218 B5V 0.490196 0.893333
219 WAQ 0.490196 0.87013
220 4AD 0.49 0.906667
221 V2G 0.489583 0.883117
222 5N5 0.4875 0.805556
223 7D7 0.487179 0.753425
224 NJP 0.486957 0.932432
225 B5Y 0.485714 0.881579
226 NHQ 0.485507 0.802326
227 PTJ 0.485437 0.883117
228 NB8 0.485437 0.883117
229 1ZZ 0.485437 0.82716
230 ME8 0.485437 0.82716
231 AHX 0.485149 0.883117
232 LMS 0.482759 0.814815
233 NPW 0.482456 0.873418
234 NDP 0.482456 0.907895
235 G5P 0.481481 0.907895
236 A4D 0.481481 0.805556
237 5CD 0.481481 0.791667
238 AFH 0.481481 0.871795
239 9ZA 0.48 0.894737
240 9ZD 0.48 0.894737
241 COA FLC 0.479339 0.77907
242 DDS 0.479167 0.890411
243 G 6MZ C 0.478723 0.888889
244 1HA 0.478571 0.775281
245 UP5 0.477477 0.906667
246 9SN 0.47619 0.858974
247 PR8 0.475728 0.8375
248 G4P 0.475248 0.918919
249 01K 0.475177 0.793103
250 ODP 0.474138 0.896104
251 ITT 0.473118 0.929577
252 G3A 0.472222 0.907895
253 A3G 0.47191 0.786667
254 DA 0.47191 0.890411
255 D5M 0.47191 0.890411
256 F8G 0.471831 0.741935
257 COT 0.471831 0.793103
258 B5M 0.471698 0.881579
259 J7V 0.471545 0.821429
260 TXA 0.471154 0.918919
261 APC G U 0.471074 0.846154
262 DAL AMP 0.47 0.891892
263 48N 0.468468 0.883117
264 PO4 PO4 A A A A PO4 0.466019 0.915493
265 TXP 0.465517 0.907895
266 NZQ 0.465517 0.896104
267 CA3 0.465278 0.793103
268 NAI 0.464286 0.894737
269 NAX 0.464286 0.860759
270 128 0.464286 0.785714
271 DND 0.464286 0.918919
272 EP4 0.464286 0.74026
273 GTA 0.463636 0.873418
274 NWW 0.463415 0.746479
275 4UV 0.462963 0.881579
276 J4G 0.461538 0.906667
277 6RE 0.460674 0.746835
278 101 0.460674 0.890411
279 TYM 0.460177 0.893333
280 OMR 0.460177 0.839506
281 LAQ 0.459459 0.82716
282 DZ4 0.459184 0.893333
283 6AD 0.459184 0.896104
284 M2T 0.458824 0.721519
285 DTA 0.458824 0.773333
286 XNP 0.457627 0.884615
287 T5A 0.456897 0.829268
288 139 0.456897 0.860759
289 4TC 0.45614 0.883117
290 UPA 0.45614 0.894737
291 AP0 0.45614 0.883117
292 5AD 0.455696 0.732394
293 AOC 0.455556 0.808219
294 GGZ 0.455446 0.835443
295 YLP 0.455357 0.807229
296 4UU 0.454545 0.881579
297 XAH 0.453704 0.82716
298 MTA 0.453488 0.76
299 A4P 0.452174 0.831325
300 NAP 0.451613 0.931507
301 5AS 0.451613 0.767442
302 4UW 0.451327 0.848101
303 TXD 0.451327 0.894737
304 6V0 0.451327 0.883117
305 Y3J 0.451219 0.712329
306 RMW 0.449664 0.775281
307 CA5 0.449664 0.758242
308 ZAS 0.449438 0.753247
309 F2R 0.449153 0.851852
310 1DG 0.448 0.907895
311 TAP 0.448 0.894737
312 DG1 0.448 0.907895
313 TXE 0.447368 0.894737
314 A3S 0.446809 0.797297
315 7DD 0.446809 0.971429
316 UCA 0.446667 0.775281
317 93P 0.446667 0.784091
318 NO7 0.445545 0.918919
319 NAD 0.445378 0.917808
320 COD 0.445378 0.8
321 NA0 0.444444 0.918919
322 L3W 0.443478 0.918919
323 3DH 0.443182 0.76
324 AR6 AR6 0.441441 0.90411
325 GA7 0.441441 0.893333
326 CNA 0.440678 0.918919
327 NEC 0.43956 0.733333
328 BUA COA 0.439394 0.761364
329 TM1 0.439252 0.783133
330 MYR AMP 0.439252 0.804878
331 HFD 0.438776 0.932432
332 JSQ 0.438776 0.932432
333 A3D 0.438017 0.905405
334 H1Q 0.4375 0.890411
335 5X8 0.4375 0.75
336 A3T 0.4375 0.808219
337 AMP DBH 0.436364 0.88
338 V1N 0.436364 0.90411
339 NAE 0.435484 0.881579
340 AS 0.434783 0.844156
341 J7C 0.434783 0.75641
342 7L1 0.433071 0.784091
343 93M 0.432258 0.784091
344 ADJ 0.432203 0.839506
345 YLB 0.431034 0.807229
346 YLC 0.431034 0.82716
347 S4M 0.430108 0.655172
348 JB6 0.429907 0.87013
349 0O2 0.429907 0.918919
350 OXT 0.428571 0.741935
351 A5D 0.428571 0.773333
352 ZID 0.428571 0.905405
353 ANZ 0.428571 0.810127
354 NVA 2AD 0.428571 0.746835
355 3AD 0.428571 0.816901
356 NWQ 0.426966 0.726027
357 80F 0.42623 0.829268
358 MAO 0.425532 0.746988
359 G5A 0.424242 0.767442
360 DSH 0.423913 0.7125
361 N5O 0.423913 0.75
362 IOT 0.423729 0.819277
363 6NA COA 0.423358 0.744444
364 2VA 0.42268 0.786667
365 SFG 0.42268 0.736842
366 EAD 0.421875 0.860759
367 AHZ 0.421053 0.804878
368 NAQ 0.420635 0.858974
369 3NZ 0.420561 0.769231
370 KL2 0.420455 0.849315
371 HMG 0.42029 0.761364
372 YLA 0.420168 0.807229
373 A3N 0.419355 0.773333
374 NAD IBO 0.418803 0.90411
375 NAD TDB 0.418803 0.90411
376 CPA 0.418803 0.814815
377 DZD 0.418033 0.871795
378 CO7 0.41791 0.793103
379 QQY 0.417582 0.826667
380 103 0.417582 0.849315
381 ACK 0.417582 0.873239
382 LPA AMP 0.417391 0.804878
383 C1Z 0.416667 0.918919
384 9K8 0.416667 0.703297
385 AYB 0.416667 0.797619
386 ZZB 0.416667 0.783133
387 BSJ 0.416149 0.766667
388 ARG AMP 0.415929 0.817073
389 7MD 0.415929 0.85
390 N5A 0.414894 0.723684
391 GJV 0.414894 0.7375
392 DAO COA 0.414286 0.744444
393 DCR COA 0.414286 0.744444
394 EO3 COA 0.414286 0.744444
395 DKA COA 0.414286 0.744444
396 X90 COA 0.414286 0.744444
397 MYR COA 0.414286 0.744444
398 PLM COA 0.414286 0.744444
399 ZDA 0.414141 0.876712
400 SA8 0.414141 0.695122
401 D3Y 0.413462 0.776316
402 TSB 0.413462 0.807229
403 TAD 0.412281 0.871795
404 HDV 0.411765 0.905405
405 A5A 0.411765 0.795181
406 A6D 0.411215 0.710843
407 AF3 ADP 3PG 0.410256 0.825
408 ALF ADP 3PG 0.410256 0.825
409 VRT 0.41 0.75641
410 SAH 0.41 0.730769
411 SO8 0.41 0.776316
412 SAI 0.41 0.721519
413 NDE 0.409091 0.918919
414 P1H 0.409091 0.839506
415 SSA 0.407767 0.788235
416 SMM 0.407767 0.674419
417 V47 0.407767 0.77027
418 7MC 0.40678 0.829268
419 QQX 0.406593 0.815789
420 BT5 0.406504 0.819277
421 5TW 0.406061 0.741935
422 4BN 0.406061 0.741935
423 SAM 0.405941 0.678571
424 OZP 0.405172 0.716049
425 M24 0.404762 0.8375
426 6FA 0.404412 0.829268
427 IMO 0.404255 0.915493
428 7DT 0.40404 0.971429
429 52H 0.403846 0.767442
430 VMS 0.403846 0.776471
431 54H 0.403846 0.776471
432 NDC 0.402985 0.858974
433 A7D 0.402062 0.763158
434 EEM 0.401961 0.678571
435 D4F 0.401575 0.82716
436 53H 0.4 0.767442
437 5CA 0.4 0.788235
438 8X1 0.4 0.741573
Similar Ligands (3D)
Ligand no: 1; Ligand: PAP; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GDP 0.8765
2 GNH 0.8712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U1B; Ligand: PAX; 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: 1u1b.bio2) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1U1B; Ligand: PAX; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1u1b.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
1 2GMK AMP 40.3846
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