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 DINUCLEOTIDES BY 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 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: 139; Similar ligands found: 240
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 SAP 0.59434 0.831325
10 AGS 0.59434 0.831325
11 AP5 0.592233 0.897436
12 B4P 0.592233 0.897436
13 ADP 0.592233 0.873418
14 ATP 0.590476 0.873418
15 5FA 0.584906 0.873418
16 AQP 0.584906 0.873418
17 AD9 0.579439 0.851852
18 T5A 0.571429 0.939024
19 AN2 0.571429 0.8625
20 AR6 0.570093 0.873418
21 APR 0.570093 0.873418
22 M33 0.566038 0.8625
23 ACP 0.560748 0.851852
24 ATF 0.558559 0.841463
25 A22 0.557522 0.886076
26 PRX 0.555556 0.829268
27 ACQ 0.554545 0.851852
28 ANP 0.554545 0.851852
29 ADX 0.551402 0.793103
30 A 0.54902 0.848101
31 AMP 0.54902 0.848101
32 A1R 0.547826 0.9125
33 A U 0.543307 0.924051
34 A4P 0.543307 0.872093
35 G3A 0.540984 0.855422
36 CA0 0.537037 0.875
37 G5P 0.536585 0.855422
38 50T 0.53211 0.839506
39 APU 0.53125 0.924051
40 3OD 0.529412 0.875
41 OAD 0.525424 0.875
42 25L 0.525 0.886076
43 AFH 0.524194 0.845238
44 GTA 0.52 0.825581
45 ABM 0.518868 0.82716
46 BIS 0.516667 0.821429
47 SRA 0.514286 0.807229
48 APC 0.513514 0.864198
49 TAT 0.513274 0.841463
50 5SV 0.512821 0.811765
51 25A 0.512821 0.873418
52 AMP MG 0.509434 0.804878
53 AP2 0.509259 0.864198
54 A12 0.509259 0.864198
55 ADP MG 0.509091 0.817073
56 5AL 0.508772 0.8625
57 4AD 0.508475 0.876543
58 4UV 0.508065 0.876543
59 NXX 0.507812 0.8875
60 DND 0.507812 0.8875
61 DU DU DU DU BRU DA DU 0.506944 0.870588
62 ADP BEF 0.504505 0.797619
63 BEF ADP 0.504505 0.797619
64 1ZZ 0.504132 0.825581
65 TXE 0.503876 0.936709
66 U G A 0.503401 0.869048
67 4UU 0.5 0.876543
68 4TA 0.5 0.903614
69 SRP 0.5 0.8875
70 NAI 0.496124 0.9125
71 6V0 0.496124 0.901235
72 WAQ 0.495868 0.865854
73 PR8 0.495868 0.879518
74 ADP PO3 0.495575 0.848101
75 AU1 0.495495 0.851852
76 FYA 0.491803 0.886076
77 DLL 0.491667 0.886076
78 AHX 0.491667 0.878049
79 00A 0.491667 0.843373
80 ATP MG 0.491228 0.817073
81 AP0 0.48855 0.878049
82 ADP BMA 0.487603 0.875
83 3UK 0.487603 0.875
84 OOB 0.487395 0.886076
85 8QN 0.487395 0.8625
86 ANP MG 0.487179 0.809524
87 4UW 0.484615 0.845238
88 NAX 0.484615 0.902439
89 TXD 0.484615 0.9125
90 PAJ 0.483333 0.845238
91 AMO 0.483333 0.8875
92 RBY 0.482456 0.864198
93 ADV 0.482456 0.864198
94 OMR 0.480916 0.837209
95 FA5 0.48 0.8875
96 YAP 0.48 0.876543
97 PTJ 0.479675 0.811765
98 ME8 0.479675 0.804598
99 MAP 0.478992 0.831325
100 Z5A 0.478873 0.872093
101 ALF ADP 0.478632 0.788235
102 ADP ALF 0.478632 0.788235
103 NAD 0.477941 0.886076
104 CPA 0.477273 0.925926
105 48N 0.476923 0.833333
106 UM3 0.475728 0.810127
107 U A A U 0.475524 0.9125
108 VO4 ADP 0.474576 0.839506
109 ADP VO4 0.474576 0.839506
110 GAP 0.474138 0.851852
111 CNA 0.474074 0.911392
112 SON 0.473214 0.864198
113 LAD 0.471545 0.86747
114 A3D 0.471014 0.875
115 A U C C 0.469388 0.901235
116 TXA 0.467742 0.864198
117 NB8 0.467742 0.855422
118 ADJ 0.466667 0.880952
119 XAH 0.464567 0.847059
120 5AS 0.464286 0.75
121 FAD 0.460526 0.858824
122 FAS 0.460526 0.858824
123 9SN 0.460317 0.833333
124 TYM 0.458647 0.8875
125 A2R 0.458333 0.8625
126 PAX 0.458333 0.903614
127 LAQ 0.458015 0.825581
128 A G U 0.456954 0.869048
129 PAP 0.456897 0.860759
130 ATR 0.456897 0.848101
131 ITT 0.45614 0.825
132 DAL AMP 0.454545 0.839506
133 MYR AMP 0.452381 0.804598
134 NA7 0.451613 0.8875
135 SFD 0.45098 0.744898
136 IOT 0.448529 0.83908
137 2A5 0.448276 0.851852
138 A A 0.448 0.85
139 6FA 0.447368 0.848837
140 G A A A 0.446043 0.833333
141 ADN 0.445545 0.782051
142 XYA 0.445545 0.782051
143 RAB 0.445545 0.782051
144 ATP A A A 0.445312 0.860759
145 NAQ 0.444444 0.833333
146 SFB 0.444444 0.822222
147 YLP 0.443609 0.848837
148 7D4 0.443478 0.839506
149 BT5 0.442857 0.83908
150 FDA 0.440789 0.862069
151 NJP 0.438849 0.876543
152 DUT 0.438596 0.8125
153 U2G 0.437956 0.891566
154 NAE 0.4375 0.853659
155 FAY 0.436709 0.869048
156 P5A 0.436508 0.774194
157 BTX 0.435714 0.848837
158 COD 0.435714 0.840909
159 EAD 0.435374 0.902439
160 RFL 0.433962 0.829545
161 YLB 0.433824 0.848837
162 7D3 0.433628 0.839506
163 NDE 0.433333 0.864198
164 P1H 0.433333 0.880952
165 PPS 0.433333 0.772727
166 ZID 0.431507 0.875
167 TYR AMP 0.430769 0.864198
168 A3P 0.429825 0.848101
169 DUD 0.428571 0.8125
170 NAD IBO 0.428571 0.831325
171 AOC 0.428571 0.7625
172 ODP 0.428571 0.890244
173 NDC 0.427632 0.878049
174 3AM 0.427273 0.835443
175 NAJ PZO 0.426573 0.855422
176 0WD 0.425532 0.901235
177 3AT 0.425 0.85
178 DTP 0.425 0.8625
179 YLC 0.423358 0.869048
180 U A G G 0.422535 0.821429
181 JB6 0.421875 0.843373
182 6AD 0.421488 0.802326
183 AYB 0.421429 0.83908
184 62F 0.421384 0.869048
185 FNK 0.421384 0.853933
186 AR6 AR6 0.421053 0.85
187 YLY 0.42069 0.83908
188 GDD 0.419847 0.845238
189 GDC 0.419847 0.845238
190 GKE 0.419847 0.845238
191 AV2 0.418033 0.804878
192 TAD 0.41791 0.845238
193 A2P 0.417391 0.835443
194 AMP DBH 0.416667 0.829268
195 G5A 0.416667 0.769231
196 AF3 ADP 3PG 0.416058 0.781609
197 AVV 0.416 0.855422
198 DAT 0.415254 0.8625
199 NAJ PYZ 0.414966 0.813953
200 ARG AMP 0.414815 0.795455
201 AHZ 0.414815 0.764045
202 YLA 0.414286 0.870588
203 NDP 0.414286 0.901235
204 3PD UM3 0.414286 0.869048
205 MTA 0.412844 0.698795
206 NSS 0.412698 0.769231
207 DZD 0.412587 0.890244
208 N0B 0.412162 0.892857
209 LPA AMP 0.411765 0.804598
210 VMS 0.41129 0.73913
211 54H 0.41129 0.73913
212 FA9 0.410714 0.870588
213 7MD 0.410448 0.869048
214 5N5 0.409524 0.759494
215 ARU 0.409449 0.761364
216 FB0 0.409091 0.833333
217 UMP 0.409091 0.8
218 7D5 0.409091 0.814815
219 DU 0.409091 0.8
220 TSB 0.408 0.766667
221 GUD 0.406504 0.835443
222 A5A 0.406504 0.755556
223 GDU 0.406504 0.835443
224 UPG 0.406504 0.835443
225 UFM 0.406504 0.835443
226 ALF ADP 3PG 0.405797 0.781609
227 LA8 ALF 3PG 0.405797 0.781609
228 5CD 0.40566 0.725
229 A4D 0.40566 0.759494
230 3DH 0.405405 0.698795
231 NPW 0.404255 0.891566
232 SSA 0.403226 0.788889
233 AMP NAD 0.402685 0.841463
234 NAP 0.402685 0.875
235 DSZ 0.401575 0.769231
236 NZQ 0.401408 0.890244
237 TXP 0.401408 0.901235
238 M24 0.401361 0.813953
239 TAP 0.4 0.821429
240 52H 0.4 0.731183
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
Feedback