Receptor
PDB id Resolution Class Description Source Keywords
1JN4 1.8 Å EC: 3.1.27.5 THE CRYSTAL STRUCTURE OF RIBONUCLEASE A IN COMPLEX WITH 2'- DEOXYURIDINE 3'-PYROPHOSPHATE (P'-5') ADENOSINE BOS TAURUS HYDROLASE RIBONUCLEASE ENDONUCLEASE NUCLEOTIDE INHIBITOR
Ref.: CLEAVAGE OF 3',5'-PYROPHOSPHATE-LINKED DINUCLEOTIDE RIBONUCLEASE A AND ANGIOGENIN BIOCHEMISTRY V. 40 10262 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
139 A:901;
Valid;
none;
Ki = 11.3 uM
637.388 C19 H25 N7 O14 P2 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: 139; Similar ligands found: 267
No: Ligand ECFP6 Tc MDL keys Tc
1 139 1 1
2 PUA 0.731092 0.962025
3 UP5 0.678261 0.948718
4 UPA 0.652542 0.961538
5 4TC 0.652542 0.925
6 A2D 0.61 0.897436
7 ADQ 0.603604 0.898734
8 BA3 0.598039 0.897436
9 AGS 0.59434 0.831325
10 B4P 0.592233 0.897436
11 AP5 0.592233 0.897436
12 ADP 0.592233 0.873418
13 ATP 0.590476 0.873418
14 HEJ 0.590476 0.873418
15 5FA 0.584906 0.873418
16 AQP 0.584906 0.873418
17 AD9 0.579439 0.851852
18 HQG 0.576577 0.8625
19 A3R 0.575221 0.9125
20 AN2 0.571429 0.8625
21 AT4 0.571429 0.841463
22 T5A 0.571429 0.939024
23 APR 0.570093 0.873418
24 AR6 0.570093 0.873418
25 M33 0.566038 0.8625
26 ACP 0.560748 0.851852
27 ATF 0.558559 0.841463
28 A22 0.557522 0.886076
29 PRX 0.555556 0.829268
30 ANP 0.554545 0.851852
31 ACQ 0.554545 0.851852
32 ADX 0.551402 0.793103
33 AMP 0.54902 0.848101
34 A 0.54902 0.848101
35 A1R 0.547826 0.9125
36 A4P 0.543307 0.872093
37 G3A 0.540984 0.855422
38 6YZ 0.539823 0.851852
39 CA0 0.537037 0.875
40 G5P 0.536585 0.855422
41 KG4 0.53211 0.875
42 50T 0.53211 0.839506
43 APU 0.53125 0.924051
44 JNT 0.529915 0.898734
45 3OD 0.529412 0.875
46 OAD 0.525424 0.875
47 9X8 0.525424 0.831325
48 25L 0.525 0.886076
49 AFH 0.524194 0.845238
50 GTA 0.52 0.825581
51 45A 0.518868 0.82716
52 ABM 0.518868 0.82716
53 BEF ADP 0.517857 0.82716
54 BIS 0.516667 0.821429
55 SRA 0.514286 0.807229
56 AMP MG 0.514286 0.835443
57 ADP BEF 0.513761 0.848101
58 ADP MG 0.513761 0.848101
59 APC 0.513514 0.864198
60 T99 0.513274 0.841463
61 TAT 0.513274 0.841463
62 8LH 0.513043 0.864198
63 5SV 0.512821 0.811765
64 25A 0.512821 0.873418
65 A12 0.509259 0.864198
66 AP2 0.509259 0.864198
67 5AL 0.508772 0.8625
68 8LE 0.508772 0.831325
69 4AD 0.508475 0.876543
70 4UV 0.508065 0.876543
71 DND 0.507812 0.8875
72 8LQ 0.504274 0.841463
73 1ZZ 0.504132 0.825581
74 TXE 0.503876 0.936709
75 SRP 0.5 0.8875
76 4UU 0.5 0.876543
77 OZV 0.5 0.873418
78 4TA 0.5 0.903614
79 6V0 0.496124 0.901235
80 NAI 0.496124 0.9125
81 WAQ 0.495868 0.865854
82 PR8 0.495868 0.879518
83 ADP PO3 0.495575 0.848101
84 ATP MG 0.495575 0.848101
85 AU1 0.495495 0.851852
86 KMQ 0.491935 0.864198
87 FYA 0.491803 0.886076
88 00A 0.491667 0.843373
89 DLL 0.491667 0.886076
90 AHX 0.491667 0.878049
91 QA7 0.491525 0.831325
92 VO4 ADP 0.491379 0.829268
93 ANP MG 0.491379 0.839506
94 L3W 0.48855 0.911392
95 AP0 0.48855 0.878049
96 ADP BMA 0.487603 0.875
97 3UK 0.487603 0.875
98 8QN 0.487395 0.8625
99 OOB 0.487395 0.886076
100 DU DU DU DU BRU DA DU 0.486667 0.870588
101 TXD 0.484615 0.9125
102 4UW 0.484615 0.845238
103 NAX 0.484615 0.902439
104 DQV 0.484375 0.910256
105 PAJ 0.483333 0.845238
106 AMO 0.483333 0.8875
107 ADV 0.482456 0.864198
108 RBY 0.482456 0.864198
109 APC MG 0.482456 0.85
110 OMR 0.480916 0.837209
111 FA5 0.48 0.8875
112 ME8 0.479675 0.804598
113 PTJ 0.479675 0.811765
114 MAP 0.478992 0.831325
115 Z5A 0.478873 0.872093
116 ALF ADP 0.478632 0.788235
117 NAD 0.477941 0.886076
118 CPA 0.477273 0.925926
119 48N 0.476923 0.833333
120 UM3 0.475728 0.810127
121 GAP 0.474138 0.851852
122 CNA 0.474074 0.911392
123 SON 0.473214 0.864198
124 LAD 0.471545 0.86747
125 B5V 0.471545 0.864198
126 80F 0.471014 0.870588
127 A3D 0.471014 0.875
128 V2G 0.470085 0.855422
129 B5Y 0.468254 0.853659
130 TXA 0.467742 0.864198
131 NB8 0.467742 0.855422
132 ADJ 0.466667 0.880952
133 DAL AMP 0.466667 0.839506
134 XAH 0.464567 0.847059
135 5AS 0.464286 0.75
136 LMS 0.462963 0.752809
137 FAD 0.460526 0.858824
138 FAS 0.460526 0.858824
139 9SN 0.460317 0.833333
140 TYM 0.458647 0.8875
141 PAX 0.458333 0.903614
142 A2R 0.458333 0.8625
143 LAQ 0.458015 0.825581
144 PAP 0.456897 0.860759
145 ATR 0.456897 0.848101
146 B5M 0.456693 0.853659
147 ITT 0.45614 0.825
148 GA7 0.453846 0.864198
149 MYR AMP 0.452381 0.804598
150 NA7 0.451613 0.8875
151 SFD 0.45098 0.744898
152 9ZA 0.45082 0.821429
153 9ZD 0.45082 0.821429
154 F2R 0.449275 0.827586
155 IOT 0.448529 0.83908
156 2A5 0.448276 0.851852
157 6FA 0.447368 0.848837
158 XYA 0.445545 0.782051
159 RAB 0.445545 0.782051
160 ADN 0.445545 0.782051
161 ATP A A A 0.445312 0.860759
162 ATP A 0.445312 0.860759
163 SFB 0.444444 0.822222
164 NAQ 0.444444 0.833333
165 NAD IBO 0.444444 0.873418
166 NAD TDB 0.444444 0.873418
167 YLP 0.443609 0.848837
168 7D4 0.443478 0.839506
169 BT5 0.442857 0.83908
170 8X1 0.442623 0.744681
171 38V 0.441379 0.847059
172 FDA 0.440789 0.862069
173 NJP 0.438849 0.876543
174 DUT 0.438596 0.8125
175 U2G 0.437956 0.891566
176 NAE 0.4375 0.853659
177 FAY 0.436709 0.869048
178 P5A 0.436508 0.774194
179 BTX 0.435714 0.848837
180 COD 0.435714 0.840909
181 EAD 0.435374 0.902439
182 RFL 0.433962 0.829545
183 YLB 0.433824 0.848837
184 7D3 0.433628 0.839506
185 P1H 0.433333 0.880952
186 NDE 0.433333 0.864198
187 PPS 0.433333 0.772727
188 ARG AMP 0.431818 0.795455
189 ZID 0.431507 0.875
190 A3P 0.429825 0.848101
191 AOC 0.428571 0.7625
192 DUD 0.428571 0.8125
193 HFD 0.428571 0.831325
194 ODP 0.428571 0.890244
195 JSQ 0.428571 0.831325
196 NDC 0.427632 0.878049
197 3AM 0.427273 0.835443
198 NAJ PZO 0.426573 0.855422
199 AMP NAD 0.425532 0.8625
200 0WD 0.425532 0.901235
201 DTP 0.425 0.8625
202 3AT 0.425 0.85
203 YLC 0.423358 0.869048
204 JB6 0.421875 0.843373
205 6AD 0.421488 0.802326
206 AYB 0.421429 0.83908
207 FNK 0.421384 0.853933
208 62F 0.421384 0.869048
209 AR6 AR6 0.421053 0.85
210 YLY 0.42069 0.83908
211 GDD 0.419847 0.845238
212 GDC 0.419847 0.845238
213 GKE 0.419847 0.845238
214 AV2 0.418033 0.804878
215 TAD 0.41791 0.845238
216 D4F 0.417808 0.825581
217 A2P 0.417391 0.835443
218 LEU LMS 0.417323 0.705263
219 AMP DBH 0.416667 0.829268
220 G5A 0.416667 0.769231
221 AF3 ADP 3PG 0.416058 0.781609
222 AVV 0.416 0.855422
223 DAT 0.415254 0.8625
224 CUU 0.415254 0.85
225 AHZ 0.414815 0.764045
226 NDP 0.414286 0.901235
227 3PD UM3 0.414286 0.869048
228 YLA 0.414286 0.870588
229 FAJ 0.414201 0.860465
230 MTA 0.412844 0.698795
231 NSS 0.412698 0.769231
232 DZD 0.412587 0.890244
233 N0B 0.412162 0.892857
234 LPA AMP 0.411765 0.804598
235 VMS 0.41129 0.73913
236 54H 0.41129 0.73913
237 FA9 0.410714 0.870588
238 7MD 0.410448 0.869048
239 5N5 0.409524 0.759494
240 NVA LMS 0.409449 0.726316
241 ARU 0.409449 0.761364
242 FB0 0.409091 0.833333
243 7D5 0.409091 0.814815
244 DU 0.409091 0.8
245 UMP 0.409091 0.8
246 TSB 0.408 0.766667
247 A5A 0.406504 0.755556
248 GDU 0.406504 0.835443
249 UFM 0.406504 0.835443
250 UPG 0.406504 0.835443
251 9JJ 0.406061 0.825581
252 ALF ADP 3PG 0.405797 0.781609
253 5CD 0.40566 0.725
254 A4D 0.40566 0.759494
255 3DH 0.405405 0.698795
256 NAJ PYZ 0.405405 0.816092
257 NPW 0.404255 0.891566
258 H1Q 0.403361 0.814815
259 SSA 0.403226 0.788889
260 NAP 0.402685 0.875
261 DSZ 0.401575 0.769231
262 TXP 0.401408 0.901235
263 NZQ 0.401408 0.890244
264 M24 0.401361 0.813953
265 52H 0.4 0.731183
266 NO7 0.4 0.864198
267 TAP 0.4 0.821429
Similar Ligands (3D)
Ligand no: 1; Ligand: 139; Similar ligands found: 0
No: Ligand Similarity coefficient
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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