Receptor
PDB id Resolution Class Description Source Keywords
1qhc 1.7 Å EC: 3.1.27.5 CRYSTAL STRUCTURE OF RIBONUCLEASE A IN COMPLEX WITH 5'- PHOSPHO-2'-DEOXYURIDINE-3'-PYROPHOSPHATE ADENOSINE-3'- P HOSPHATE BOS TAURUS HYDROLASE RIBONUCLEASE ENDONUCLEASE NUCLEOTIDE INHIBITOR
Ref.: TOWARD RATIONAL DESIGN OF RIBONUCLEASE INHIBITORS: HIGH-RESOLUTION CRYSTAL STRUCTURE OF A RIBONUCLEASE A COMPLEX WITH A POTENT 3',5'-PYROPHOSPHATE-LINKED DINUCLEOTIDE INHIBITOR. BIOCHEMISTRY V. 38 10287 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUA A:901;
B:902;
Valid;
Valid;
none;
none;
Ki = 27 nM
797.348 C19 H27 N7 O20 P4 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 WITH 3'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3 '-PHOSPHATE BOS TAURUS HYDROLASE RIBONUCLEASE ENDONUCLEASE NUCLEOTIDE INHIBITOR
Ref.: CONSERVATION OF MUS-MS ENZYME MOTIONS IN THE APO-AND SUBSTRATE-MIMICKED STATE. J.AM.CHEM.SOC. V. 127 9167 2005
Members (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 1W4O Ki = 5.85 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
4 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
6 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
7 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
8 2XOG Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
9 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
10 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
11 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
12 2W5I Ki = 4.7 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
14 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
15 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
16 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
17 3EV3 - TBU C4 H10 O CC(C)(C)O
18 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
19 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
20 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
22 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
23 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
24 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
25 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
26 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
27 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
28 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
29 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
30 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
32 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
33 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
34 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
35 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
37 2XOI Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
38 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
39 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
40 1RCN - DA DT DA DA n/a n/a
41 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
42 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
44 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
45 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
46 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
47 1F0V - DC DG n/a n/a
48 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
50 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
51 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
52 1Z6S Ki = 63 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
53 3EV5 - TMO C3 H9 N O C[N+](C)(C....
54 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
55 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
57 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
70% Homology Family (67)
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 1W4O Ki = 5.85 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
4 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
6 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
7 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
8 2XOG Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
9 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
10 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
11 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
12 2W5I Ki = 4.7 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
14 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
15 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
16 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
17 3EV3 - TBU C4 H10 O CC(C)(C)O
18 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
19 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
20 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
22 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
23 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
24 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
25 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
26 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
27 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
28 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
29 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
30 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
32 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
33 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
34 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
35 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
37 2XOI Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
38 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
39 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
40 1RCN - DA DT DA DA n/a n/a
41 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
42 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
44 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
45 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
46 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
47 1F0V - DC DG n/a n/a
48 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
50 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
51 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
52 1Z6S Ki = 63 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
53 3EV5 - TMO C3 H9 N O C[N+](C)(C....
54 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
55 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
57 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
58 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
59 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
60 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
61 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
62 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
63 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
64 3DJX Ki = 1557 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
65 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
66 3DJO Ki = 40.8 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
67 1N3Z - U3P C9 H13 N2 O9 P C1=CN(C(=O....
50% Homology Family (68)
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 1W4O Ki = 5.85 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
4 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
6 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
7 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
8 2XOG Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
9 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
10 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
11 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
12 2W5I Ki = 4.7 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
14 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
15 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
16 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
17 3EV3 - TBU C4 H10 O CC(C)(C)O
18 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
19 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
20 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
22 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
23 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
24 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
25 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
26 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
27 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
28 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
29 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
30 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
32 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
33 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
34 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
35 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
37 2XOI Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
38 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
39 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
40 1RCN - DA DT DA DA n/a n/a
41 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
42 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
44 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
45 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
46 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
47 1F0V - DC DG n/a n/a
48 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
50 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
51 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
52 1Z6S Ki = 63 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
53 3EV5 - TMO C3 H9 N O C[N+](C)(C....
54 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
55 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
57 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
58 2RNF - UM3 C9 H13 N2 O8 P C1[C@@H]([....
59 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
60 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
61 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
62 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
63 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
64 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
65 3DJX Ki = 1557 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
66 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
67 3DJO Ki = 40.8 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
68 1N3Z - U3P C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PUA; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 PUA 1 1
2 139 0.731092 0.962025
3 APU 0.619048 0.935897
4 PAX 0.614815 0.938272
5 PAP 0.594595 0.896104
6 A3P 0.583333 0.883117
7 PPS 0.565217 0.802326
8 A U 0.557252 0.8875
9 UP5 0.546154 0.935897
10 4TC 0.526316 0.9125
11 UPA 0.526316 0.924051
12 0WD 0.525547 0.9125
13 DU DU DU DU BRU DA DU 0.5 0.858824
14 3AM 0.5 0.846154
15 ETB 0.479167 0.788889
16 DCA 0.479167 0.820225
17 U G A 0.477419 0.857143
18 ADQ 0.47619 0.8625
19 AGS 0.46281 0.841463
20 SAP 0.46281 0.841463
21 COA 0.462585 0.820225
22 T5A 0.460993 0.926829
23 A22 0.460317 0.897436
24 FAM 0.456954 0.802198
25 A2D 0.456897 0.884615
26 AMX 0.453333 0.829545
27 CAO 0.453333 0.793478
28 30N 0.453333 0.752577
29 COS 0.453333 0.802198
30 ATR 0.45082 0.883117
31 SCO 0.450331 0.820225
32 CMX 0.450331 0.820225
33 CPA 0.45 0.91358
34 BA3 0.449153 0.884615
35 A2P 0.449153 0.87013
36 ACO 0.447368 0.793478
37 FCX 0.447368 0.793478
38 ATP 0.446281 0.884615
39 A A A 0.446154 0.85
40 NA7 0.446154 0.898734
41 AP5 0.445378 0.884615
42 ADP 0.445378 0.884615
43 B4P 0.445378 0.884615
44 1VU 0.445161 0.793478
45 CO6 0.445161 0.802198
46 HAX 0.444444 0.802198
47 AMP 0.443478 0.858974
48 A 0.443478 0.858974
49 AQP 0.442623 0.884615
50 5FA 0.442623 0.884615
51 CAJ 0.442308 0.802198
52 FYN 0.441558 0.820225
53 A2R 0.440945 0.873418
54 3HC 0.43949 0.811111
55 1HE 0.43949 0.784946
56 3OD 0.439394 0.8625
57 AD9 0.439024 0.8625
58 OXK 0.43871 0.802198
59 MCD 0.43871 0.802198
60 COK 0.43871 0.802198
61 CA6 0.43871 0.73
62 SOP 0.43871 0.802198
63 MCA 0.436709 0.793478
64 CMC 0.435897 0.802198
65 NMX 0.435897 0.760417
66 2CP 0.433962 0.793478
67 SCD 0.433121 0.820225
68 2MC 0.433121 0.787234
69 ANP 0.432 0.8625
70 G A A A 0.431507 0.821429
71 1GZ 0.43125 0.813187
72 2KQ 0.43125 0.784946
73 HGG 0.43125 0.802198
74 BCO 0.43125 0.820225
75 IRC 0.43125 0.811111
76 2A5 0.430894 0.8625
77 AR6 0.430894 0.860759
78 APR 0.430894 0.860759
79 PRX 0.430894 0.817073
80 MLC 0.43038 0.802198
81 ATP A A A 0.42963 0.848101
82 CAA 0.427673 0.811111
83 YE1 0.427673 0.831461
84 ST9 0.426829 0.784946
85 MYA 0.426829 0.784946
86 MFK 0.426829 0.784946
87 DCC 0.426829 0.784946
88 A4P 0.426573 0.860465
89 M33 0.42623 0.85
90 HXC 0.425926 0.784946
91 ATF 0.425197 0.851852
92 MRR 0.42515 0.784946
93 MRS 0.42515 0.784946
94 MC4 0.425 0.778947
95 SCA 0.425 0.802198
96 0ET 0.424242 0.784946
97 25A 0.423077 0.884615
98 ACP 0.422764 0.8625
99 COF 0.42236 0.784946
100 BYC 0.42236 0.822222
101 CA8 0.42236 0.747475
102 3CP 0.42236 0.802198
103 COW 0.42236 0.813187
104 CS8 0.421687 0.776596
105 CO8 0.420732 0.784946
106 CCQ 0.420732 0.768421
107 NDP 0.42069 0.9125
108 ACQ 0.420635 0.8625
109 G3A 0.42029 0.865854
110 A1R 0.419847 0.876543
111 FAQ 0.419753 0.822222
112 4CA 0.419753 0.813187
113 BCA 0.419753 0.813187
114 SFB 0.41958 0.791209
115 NHM 0.419162 0.784946
116 UOQ 0.419162 0.784946
117 NHW 0.419162 0.784946
118 4CO 0.418182 0.813187
119 0FQ 0.418182 0.822222
120 G5P 0.417266 0.865854
121 GRA 0.417178 0.802198
122 UM3 0.415929 0.820513
123 01A 0.415663 0.787234
124 NJP 0.414966 0.8875
125 25L 0.414815 0.897436
126 ADX 0.414634 0.781609
127 TGC 0.414634 0.793478
128 YNC 0.414201 0.813187
129 OAD 0.413534 0.8625
130 4TA 0.412162 0.891566
131 2NE 0.412121 0.804348
132 S0N 0.412121 0.822222
133 CIC 0.412121 0.802198
134 1CZ 0.412121 0.793478
135 3PD UM3 0.410959 0.879518
136 HDC 0.410714 0.784946
137 DUT 0.409836 0.846154
138 DTP 0.409449 0.897436
139 HFQ 0.408284 0.804348
140 AFH 0.407143 0.811765
141 DAK 0.405882 0.815217
142 DND 0.405594 0.875
143 NAI 0.405594 0.9
144 NXX 0.405594 0.875
145 ODP 0.405405 0.901235
146 UMP 0.405172 0.833333
147 DU 0.405172 0.833333
148 1CV 0.404762 0.802198
149 G3D 0.40458 0.851852
150 GTA 0.404255 0.835294
151 DA DT DA DA 0.403846 0.879518
152 CA0 0.403226 0.8625
153 1HA 0.402299 0.804348
154 2AM 0.401709 0.858974
155 NPW 0.401361 0.902439
156 BEF ADP 0.4 0.785714
157 ADP BEF 0.4 0.785714
158 DUD 0.4 0.846154
159 DAT 0.4 0.897436
160 50T 0.4 0.85
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1U1B; Ligand: PAX; Similar sites found: 42
This union binding pocket (no: 1) in the query (biounit: 1u1b.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1U1B PAX 1.312e-20 1
2 3DJV C3P 1.123e-11 0.66192
3 2BZZ AP5 6.361e-08 0.45235
4 1M07 DC 5.278e-10 0.41254
5 2RNF UM3 3.962e-08 0.38699
6 2GMK AMP 4.266e-07 0.37808
7 2TCL RO4 0.02497 0.32195
8 1TSD F89 0.04163 0.32074
9 3P2E SAH 0.02651 0.31918
10 2Q4G CIT 2.836e-05 0.31133
11 4IPH 1FJ 0.04865 0.3107
12 1U5R ATP 0.01759 0.30958
13 3T34 GDP 0.03057 0.30688
14 3EMY IVA 0.03376 0.30371
15 2C5U APC 0.03046 0.30225
16 4QAR ADE 0.03807 0.30168
17 1MRE GDP 0.004952 0.30162
18 3UYT 0CK 0.03239 0.29852
19 2POC UD1 0.03361 0.28954
20 4BTB PRO 0.01956 0.28826
21 2GFA ALA 0.03286 0.28477
22 2XOC ADP 0.02428 0.28147
23 1OW3 MGF 0.01009 0.27772
24 1GRN AF3 0.0207 0.2771
25 2XOC ADE 0.03993 0.27685
26 2WBV SIA 0.02331 0.27467
27 4GLW NMN 0.01422 0.27457
28 2WBV SIA 0.02842 0.27401
29 4IJ6 SEP 0.03929 0.27381
30 2ZWS PLM 0.0001911 0.27163
31 1WRA PC 0.02082 0.2711
32 2Z9I GLY 0.01298 0.27044
33 2Z9I ALA 0.03428 0.26912
34 2G30 ALA 0.004525 0.26853
35 2OVD DAO 0.02619 0.26852
36 1NJJ GET 0.007458 0.26812
37 4OIT BMA 0.0134 0.26756
38 4UP5 94W 0.03325 0.26511
39 1HBK MYR 0.002007 0.26255
40 4CT7 TRP 0.01454 0.26136
41 4CS9 AMP 0.02015 0.25814
42 3F5A SIA 0.01925 0.25515
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