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 (63)
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 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 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
7 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
8 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
9 2W5I Ki = 4.7 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
11 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
12 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
13 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
15 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
16 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
17 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
18 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
19 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
20 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
21 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
22 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
23 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
24 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
25 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
26 1RCN - DA DT DA DA n/a n/a
27 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
28 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
30 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
31 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
32 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
33 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
34 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
35 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
36 3EV5 - TMO C3 H9 N O C[N+](C)(C....
37 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
38 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
39 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
40 1W4O Ki = 5.85 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
41 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
42 2XOG Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
43 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
44 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
45 3EV3 - TBU C4 H10 O CC(C)(C)O
46 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
47 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
48 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
49 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
50 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
51 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
52 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 2XOI Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
54 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
55 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
56 1F0V - DC DG n/a n/a
57 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
59 1Z6S Ki = 63 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
60 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
61 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
62 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
63 5JLG - RU Ru [Ru+3]
70% Homology Family (73)
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 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
7 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
8 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
9 2W5I Ki = 4.7 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
11 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
12 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
13 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
15 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
16 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
17 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
18 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
19 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
20 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
21 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
22 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
23 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
24 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
25 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
26 1RCN - DA DT DA DA n/a n/a
27 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
28 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
30 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
31 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
32 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
33 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
34 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
35 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
36 3EV5 - TMO C3 H9 N O C[N+](C)(C....
37 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
38 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
39 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
40 1W4O Ki = 5.85 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
41 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
42 2XOG Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
43 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
44 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
45 3EV3 - TBU C4 H10 O CC(C)(C)O
46 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
47 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
48 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
49 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
50 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
51 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
52 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 2XOI Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
54 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
55 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
56 1F0V - DC DG n/a n/a
57 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
59 1Z6S Ki = 63 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
60 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
61 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
62 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
63 5JLG - RU Ru [Ru+3]
64 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
65 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
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....
68 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
69 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
70 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
71 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
72 3DJX Ki = 1557 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
73 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
50% Homology Family (75)
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 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
7 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
8 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
9 2W5I Ki = 4.7 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
11 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
12 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
13 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
15 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
16 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
17 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
18 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
19 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
20 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
21 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
22 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
23 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
24 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
25 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
26 1RCN - DA DT DA DA n/a n/a
27 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
28 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
30 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
31 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
32 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
33 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
34 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
35 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
36 3EV5 - TMO C3 H9 N O C[N+](C)(C....
37 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
38 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
39 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
40 1W4O Ki = 5.85 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
41 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
42 2XOG Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
43 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
44 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
45 3EV3 - TBU C4 H10 O CC(C)(C)O
46 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
47 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
48 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
49 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
50 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
51 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
52 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 2XOI Ki = 370 uM SFB C20 H28 N8 O11 S c1nc(c2c(n....
54 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
55 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
56 1F0V - DC DG n/a n/a
57 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
59 1Z6S Ki = 63 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
60 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
61 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
62 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
63 5JLG - RU Ru [Ru+3]
64 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
65 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
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....
68 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
69 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
70 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
71 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
72 3DJX Ki = 1557 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
73 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
74 5ARK - UMP C9 H13 N2 O8 P C1[C@@H]([....
75 2RNF - UM3 C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PUA; Similar ligands found: 184
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 U A A U 0.520833 0.924051
14 A U C C 0.503356 0.865854
15 3AM 0.5 0.846154
16 A G U 0.5 0.857143
17 DU DU DU DU BRU DA DU 0.5 0.858824
18 ETB 0.479167 0.788889
19 DCA 0.479167 0.820225
20 U G A 0.477419 0.857143
21 ADQ 0.47619 0.8625
22 0T1 0.472603 0.820225
23 AGS 0.46281 0.841463
24 SAP 0.46281 0.841463
25 COA 0.462585 0.820225
26 T5A 0.460993 0.926829
27 A22 0.460317 0.897436
28 FAM 0.456954 0.802198
29 A2D 0.456897 0.884615
30 COS 0.453333 0.802198
31 CAO 0.453333 0.793478
32 AMX 0.453333 0.829545
33 30N 0.453333 0.752577
34 ATR 0.45082 0.883117
35 SCO 0.450331 0.820225
36 CMX 0.450331 0.820225
37 CPA 0.45 0.91358
38 A2P 0.449153 0.87013
39 BA3 0.449153 0.884615
40 FCX 0.447368 0.793478
41 ACO 0.447368 0.793478
42 ATP 0.446281 0.884615
43 NA7 0.446154 0.898734
44 A A A 0.446154 0.85
45 AP5 0.445378 0.884615
46 ADP 0.445378 0.884615
47 B4P 0.445378 0.884615
48 CO6 0.445161 0.802198
49 1VU 0.445161 0.793478
50 HAX 0.444444 0.802198
51 AMP 0.443478 0.858974
52 A 0.443478 0.858974
53 5FA 0.442623 0.884615
54 AQP 0.442623 0.884615
55 CAJ 0.442308 0.802198
56 AN2 0.441667 0.873418
57 3KK 0.441558 0.802198
58 FYN 0.441558 0.820225
59 A2R 0.440945 0.873418
60 BCO 0.43949 0.802198
61 3HC 0.43949 0.811111
62 1HE 0.43949 0.784946
63 IVC 0.43949 0.811111
64 3OD 0.439394 0.8625
65 AD9 0.439024 0.8625
66 OXK 0.43871 0.802198
67 SOP 0.43871 0.802198
68 CA6 0.43871 0.73
69 COK 0.43871 0.802198
70 MCD 0.43871 0.802198
71 MCA 0.436709 0.793478
72 CMC 0.435897 0.802198
73 NMX 0.435897 0.760417
74 2CP 0.433962 0.793478
75 2MC 0.433121 0.787234
76 SCD 0.433121 0.820225
77 U A C C 0.432432 0.876543
78 ANP 0.432 0.8625
79 G A A A 0.431507 0.821429
80 1GZ 0.43125 0.813187
81 HGG 0.43125 0.802198
82 2KQ 0.43125 0.784946
83 IRC 0.43125 0.811111
84 PRX 0.430894 0.817073
85 2A5 0.430894 0.8625
86 APR 0.430894 0.860759
87 AR6 0.430894 0.860759
88 A1S 0.43038 0.802198
89 MLC 0.43038 0.802198
90 ATP A A A 0.42963 0.848101
91 YE1 0.427673 0.831461
92 COO 0.427673 0.822222
93 CAA 0.427673 0.811111
94 MFK 0.426829 0.784946
95 MYA 0.426829 0.784946
96 DCC 0.426829 0.784946
97 UCC 0.426829 0.784946
98 ST9 0.426829 0.784946
99 5F9 0.426829 0.784946
100 A4P 0.426573 0.860465
101 7D4 0.42623 0.85
102 M33 0.42623 0.85
103 HXC 0.425926 0.784946
104 ATF 0.425197 0.851852
105 MRS 0.42515 0.784946
106 MRR 0.42515 0.784946
107 MC4 0.425 0.778947
108 SCA 0.425 0.802198
109 0ET 0.424242 0.784946
110 25A 0.423077 0.884615
111 ACP 0.422764 0.8625
112 COF 0.42236 0.784946
113 COW 0.42236 0.813187
114 3CP 0.42236 0.802198
115 BYC 0.42236 0.822222
116 CA8 0.42236 0.747475
117 CS8 0.421687 0.776596
118 A A 0.421053 0.860759
119 CO8 0.420732 0.784946
120 CCQ 0.420732 0.768421
121 NDP 0.42069 0.9125
122 ACQ 0.420635 0.8625
123 G3A 0.42029 0.865854
124 A1R 0.419847 0.876543
125 4CA 0.419753 0.813187
126 BCA 0.419753 0.813187
127 FAQ 0.419753 0.822222
128 SFB 0.41958 0.791209
129 4KX 0.419162 0.815217
130 NHW 0.419162 0.784946
131 NHM 0.419162 0.784946
132 UOQ 0.419162 0.784946
133 U A G G 0.418919 0.831325
134 4CO 0.418182 0.813187
135 0FQ 0.418182 0.822222
136 7D5 0.417391 0.825
137 G5P 0.417266 0.865854
138 GRA 0.417178 0.802198
139 7D3 0.416667 0.85
140 UM3 0.415929 0.820513
141 01A 0.415663 0.787234
142 NJP 0.414966 0.8875
143 25L 0.414815 0.897436
144 ADX 0.414634 0.781609
145 TGC 0.414634 0.793478
146 YNC 0.414201 0.813187
147 OAD 0.413534 0.8625
148 WCA 0.413174 0.824176
149 4TA 0.412162 0.891566
150 2NE 0.412121 0.804348
151 1CZ 0.412121 0.793478
152 CIC 0.412121 0.802198
153 S0N 0.412121 0.822222
154 8Z2 0.411765 0.795699
155 3PD UM3 0.410959 0.879518
156 HDC 0.410714 0.784946
157 DUT 0.409836 0.846154
158 DTP 0.409449 0.897436
159 HFQ 0.408284 0.804348
160 AFH 0.407143 0.811765
161 DAK 0.405882 0.815217
162 DND 0.405594 0.875
163 NAI 0.405594 0.9
164 NXX 0.405594 0.875
165 ODP 0.405405 0.901235
166 DU 0.405172 0.833333
167 UMP 0.405172 0.833333
168 1CV 0.404762 0.802198
169 G3D 0.40458 0.851852
170 GTA 0.404255 0.835294
171 APC G U 0.403974 0.831325
172 DA DT DA DA 0.403846 0.879518
173 CA0 0.403226 0.8625
174 4UV 0.402878 0.864198
175 XNP 0.402685 0.91358
176 1HA 0.402299 0.804348
177 2AM 0.401709 0.858974
178 5SV 0.401515 0.8
179 NPW 0.401361 0.902439
180 50T 0.4 0.85
181 DUD 0.4 0.846154
182 ADP BEF 0.4 0.785714
183 BEF ADP 0.4 0.785714
184 DAT 0.4 0.897436
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U1B; Ligand: PAX; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 1u1b.bio2) has 72 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LGS ADE 0.0123 0.43463 None
2 4NS0 PIO 0.01451 0.43442 None
3 5MX4 HPA 0.01777 0.42183 None
4 3FGZ BEF 0.01765 0.41138 None
5 2WBV SIA 0.02276 0.41081 None
6 1DKU AP2 0.02428 0.41068 None
7 1Z0N BCD 0.03704 0.40814 None
8 5V4R MGT 0.03366 0.40225 None
9 4OIT BMA 0.03948 0.40156 None
10 4UCI GTP 0.01986 0.40591 2.41935
11 4FFG 0U8 0.04816 0.40324 2.41935
12 4YEE 4CQ 0.02658 0.41682 3.33333
13 2PS1 ORO 0.02958 0.40811 4.03226
14 1U1J C2F 0.04249 0.40349 4.03226
15 1LR8 IHS 0.003977 0.47662 5.40541
16 3ZJX BOG 0.01592 0.42939 5.64516
17 5J3Z 6FQ 0.0268 0.42027 5.64516
18 1J78 OLA 0.02474 0.41083 5.64516
19 2WR1 NAG 0.008251 0.46641 6.45161
20 3SQP 3J8 0.04242 0.40262 6.45161
21 2WH8 II2 0.03823 0.40223 6.45161
22 2R5A MLZ 0.009266 0.42631 7.25806
23 4DS0 A2G GAL NAG FUC 0.03821 0.41039 7.25806
24 1YXM ADE 0.02901 0.40703 7.25806
25 1KJ1 MAN 0.01671 0.42542 7.33945
26 4DOO DAO 0.02411 0.4018 8.06452
27 1IYB 5GP 0.01712 0.42056 8.87097
28 1JZN BGC GAL 0.0465 0.409 9.67742
29 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 0.03119 0.40786 11.2903
30 4V3I ASP LEU THR ARG PRO 0.02833 0.41649 12.0968
31 2W5P CL8 0.01308 0.43775 12.9032
32 2Y69 CHD 0.03623 0.41235 12.9032
33 4RW3 TDA 0.01514 0.43795 21.7742
34 2GMK AMP 0.0000003213 0.72677 40.3846
35 5E13 5J9 0.000000625 0.69015 50
Pocket No.: 2; Query (leader) PDB : 1U1B; Ligand: PAX; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 1u1b.bio1) has 64 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OIT MAN 0.005764 0.46303 None
2 5HJQ I3P 0.03721 0.40095 2.41935
3 5B19 TLA 0.02127 0.41563 4.83871
4 3DWQ NGC GAL NGA POL AZI 0.03886 0.40736 5.55556
5 3F5A SIA GAL NAG 0.03887 0.41557 8.06452
6 1NC4 DOF 0.04989 0.40027 14.5161
7 1NC2 DOE 0.04917 0.40026 14.5161
8 1U5R ATP 0.02206 0.40039 16.9355
9 1PVC ILE SER GLU VAL 0.02571 0.40151 20.5882
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