Receptor
PDB id Resolution Class Description Source Keywords
1AFL 1.7 Å EC: 3.1.27.5 RIBONUCLEASE A IN COMPLEX WITH 5'-DIPHOSPHOADENOSINE 2'- PHOSPHATE AT 1.7 ANGSTROM RESOLUTION 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
ATR A:125;
B:125;
Valid;
Valid;
none;
none;
Ki = 520 nM
507.181 C10 H16 N5 O13 P3 c1nc(...
CIT A:999;
B:998;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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: ATR; Similar ligands found: 314
No: Ligand ECFP6 Tc MDL keys Tc
1 ATR 1 1
2 A2P 0.835616 0.985294
3 A2R 0.825 0.957747
4 A22 0.814815 0.957747
5 NA7 0.776471 0.931507
6 2AM 0.739726 0.971014
7 25L 0.711111 0.957747
8 ADP 0.708861 0.971429
9 PAP 0.707317 0.985507
10 2A5 0.695122 0.917808
11 25A 0.681818 0.943662
12 7D3 0.6625 0.90411
13 ODP 0.644231 0.883117
14 ATP 0.642857 0.971429
15 NPW 0.640777 0.860759
16 NDP 0.640777 0.894737
17 5FA 0.635294 0.971429
18 AQP 0.635294 0.971429
19 NZQ 0.634615 0.883117
20 TXP 0.634615 0.894737
21 A2D 0.62963 0.943662
22 NJP 0.628571 0.918919
23 AP5 0.626506 0.943662
24 B4P 0.626506 0.943662
25 OVE 0.625 0.930556
26 XNP 0.622642 0.871795
27 AN2 0.619048 0.957747
28 BA3 0.614458 0.943662
29 7D4 0.611765 0.90411
30 SAP 0.609195 0.918919
31 AGS 0.609195 0.918919
32 PO4 PO4 A A A A PO4 0.606383 0.928571
33 AV2 0.6 0.943662
34 V3L 0.595506 0.943662
35 ACQ 0.595506 0.944444
36 A3P 0.595238 0.971014
37 M33 0.593023 0.930556
38 NAP 0.59292 0.917808
39 TAP 0.587719 0.881579
40 ACP 0.586207 0.944444
41 NA0 0.582609 0.905405
42 3AM 0.580247 0.928571
43 AR6 0.579545 0.943662
44 APR 0.579545 0.943662
45 ANP 0.577778 0.944444
46 DG1 0.573913 0.894737
47 1DG 0.573913 0.894737
48 A 0.573171 0.942857
49 AMP 0.573171 0.942857
50 AD9 0.573034 0.944444
51 PPS 0.571429 0.871795
52 ADQ 0.568421 0.917808
53 DAT 0.568182 0.930556
54 TAT 0.56044 0.931507
55 CA0 0.556818 0.917808
56 ADX 0.556818 0.848101
57 7D5 0.555556 0.876712
58 50T 0.550562 0.930556
59 ATF 0.548387 0.931507
60 CO7 0.544715 0.781609
61 PRX 0.544444 0.866667
62 APC 0.544444 0.931507
63 3AT 0.543478 0.971429
64 AMP MG 0.541176 0.864865
65 OAD 0.540816 0.917808
66 ENP 0.540816 0.891892
67 ABM 0.534884 0.890411
68 BIS 0.53 0.906667
69 SRA 0.529412 0.891892
70 DTP 0.526882 0.930556
71 A12 0.522727 0.931507
72 AP2 0.522727 0.931507
73 ADP MG 0.522222 0.878378
74 5AL 0.521277 0.90411
75 A1R 0.520408 0.881579
76 BEF ADP 0.516484 0.855263
77 ADP BEF 0.516484 0.855263
78 00A 0.515152 0.857143
79 3OD 0.514852 0.917808
80 SRP 0.510417 0.88
81 5SV 0.510204 0.822785
82 0WD 0.508772 0.894737
83 NMN AMP PO4 0.508772 0.844156
84 AU1 0.505495 0.944444
85 ADP PO3 0.505376 0.915493
86 XYA 0.5 0.816901
87 ADN 0.5 0.816901
88 ATP MG 0.5 0.878378
89 RAB 0.5 0.816901
90 AR6 AR6 0.495327 0.890411
91 ADP BMA 0.49505 0.891892
92 8QN 0.494949 0.90411
93 OOB 0.494949 0.90411
94 DDS 0.494737 0.902778
95 AMO 0.49 0.905405
96 PAJ 0.49 0.858974
97 4AD 0.49 0.893333
98 ADV 0.489362 0.905405
99 RBY 0.489362 0.905405
100 OMR 0.486486 0.82716
101 12D 0.486239 0.804878
102 FYA 0.485437 0.878378
103 PTJ 0.485437 0.87013
104 1ZZ 0.485437 0.814815
105 DLL 0.485149 0.90411
106 AHX 0.485149 0.87013
107 MAP 0.484848 0.918919
108 ADP ALF 0.484536 0.844156
109 ALF ADP 0.484536 0.844156
110 N01 0.483051 0.878378
111 UPA 0.482143 0.881579
112 AFH 0.481481 0.858974
113 G5P 0.481481 0.894737
114 3UK 0.480392 0.891892
115 ADP VO4 0.479592 0.90411
116 VO4 ADP 0.479592 0.90411
117 ANP MG 0.479592 0.868421
118 GAP 0.479167 0.866667
119 SON 0.478261 0.905405
120 UP5 0.477477 0.893333
121 128 0.477477 0.795181
122 NAI 0.477477 0.881579
123 NAX 0.477477 0.848101
124 9SN 0.47619 0.846154
125 WAQ 0.475728 0.857143
126 LAD 0.475728 0.835443
127 PR8 0.475728 0.825
128 6AD 0.474227 0.883117
129 ITT 0.473118 0.915493
130 G3A 0.472222 0.894737
131 NB8 0.471154 0.87013
132 ME8 0.471154 0.814815
133 TXA 0.471154 0.905405
134 AP0 0.469027 0.87013
135 48N 0.468468 0.87013
136 7D7 0.468354 0.739726
137 NDO 0.467213 0.891892
138 ETB 0.466667 0.809524
139 DCA 0.466667 0.8
140 APU 0.464912 0.893333
141 TXD 0.464286 0.881579
142 6V0 0.464286 0.87013
143 GTA 0.463636 0.860759
144 A A 0.461538 0.916667
145 101 0.460674 0.876712
146 TXE 0.460177 0.881579
147 0T1 0.459016 0.8
148 COA 0.459016 0.8
149 ATP A A A 0.457944 0.902778
150 YAP 0.457944 0.868421
151 FA5 0.457944 0.88
152 139 0.456897 0.848101
153 4TC 0.45614 0.87013
154 D5M 0.455556 0.902778
155 DA 0.455556 0.902778
156 GGZ 0.455446 0.846154
157 DAL AMP 0.455446 0.878378
158 XAH 0.453704 0.814815
159 A4P 0.452174 0.819277
160 A A A 0.451923 0.878378
161 5AS 0.451613 0.755814
162 DND 0.451327 0.905405
163 NXX 0.451327 0.905405
164 5N5 0.451219 0.791667
165 PUA 0.45082 0.883117
166 4UV 0.449541 0.868421
167 COS 0.448 0.781609
168 30N 0.448 0.731183
169 AMX 0.448 0.809524
170 CAO 0.448 0.772727
171 7DD 0.446809 0.957143
172 LAQ 0.446429 0.814815
173 A4D 0.445783 0.791667
174 5CD 0.445783 0.777778
175 COD 0.445378 0.788235
176 ADJ 0.444444 0.82716
177 CMX 0.444444 0.8
178 T5A 0.444444 0.817073
179 SCO 0.444444 0.8
180 CA6 0.44186 0.708333
181 4UU 0.441441 0.868421
182 FCX 0.440945 0.772727
183 ACO 0.440945 0.772727
184 FAM 0.440945 0.781609
185 A3G 0.43956 0.773333
186 AOC 0.43956 0.794521
187 APX 0.439252 0.881579
188 MYR AMP 0.439252 0.792683
189 4UW 0.438596 0.835443
190 NMX 0.438462 0.73913
191 2VA 0.4375 0.773333
192 HAX 0.4375 0.781609
193 TYM 0.434783 0.88
194 3KK 0.434109 0.781609
195 FYN 0.434109 0.8
196 NAD 0.433333 0.90411
197 IVC 0.431818 0.790698
198 COK 0.430769 0.781609
199 MCD 0.430769 0.781609
200 OXK 0.430769 0.781609
201 SOP 0.430769 0.781609
202 EP4 0.430233 0.727273
203 JB6 0.429907 0.857143
204 YLP 0.429825 0.795181
205 6RE 0.428571 0.734177
206 CNA 0.428571 0.905405
207 CO6 0.427481 0.781609
208 1VU 0.427481 0.772727
209 CMC 0.427481 0.781609
210 A U 0.42735 0.844156
211 TYR AMP 0.427273 0.855263
212 A3D 0.42623 0.891892
213 TM1 0.425926 0.792683
214 MC4 0.425373 0.73913
215 DTA 0.425287 0.76
216 M2T 0.425287 0.708861
217 J7V 0.425197 0.809524
218 SO8 0.424242 0.763158
219 2MC 0.424242 0.747253
220 CAJ 0.424242 0.781609
221 VRT 0.424242 0.74359
222 SCD 0.424242 0.8
223 G5A 0.424242 0.755814
224 5X8 0.42268 0.736842
225 ALF ADP 3PG 0.422414 0.8125
226 LA8 ALF 3PG 0.422414 0.8125
227 CA8 0.422222 0.708333
228 A1S 0.421053 0.781609
229 MLC 0.421053 0.781609
230 BCO 0.421053 0.781609
231 1HE 0.421053 0.764045
232 3HC 0.421053 0.790698
233 MTA 0.420455 0.746667
234 5AD 0.419753 0.742857
235 AS 0.419355 0.855263
236 YLB 0.418803 0.795181
237 YLC 0.418803 0.814815
238 COO 0.41791 0.781609
239 CAA 0.41791 0.790698
240 MCA 0.41791 0.772727
241 YE1 0.41791 0.790698
242 ACK 0.417582 0.885714
243 ZAS 0.417582 0.74026
244 QQY 0.417582 0.837838
245 103 0.417582 0.835616
246 A3S 0.416667 0.783784
247 Y3J 0.416667 0.722222
248 7MD 0.415929 0.8375
249 2CP 0.414815 0.772727
250 SCA 0.414815 0.781609
251 ZDA 0.414141 0.863014
252 TSB 0.413462 0.795181
253 NAE 0.412698 0.868421
254 IOT 0.411765 0.807229
255 HGG 0.411765 0.781609
256 IRC 0.411765 0.790698
257 A5A 0.411765 0.783133
258 2KQ 0.411765 0.764045
259 BYC 0.411765 0.781609
260 1GZ 0.411765 0.772727
261 3AD 0.411765 0.802817
262 COW 0.411765 0.772727
263 COF 0.411765 0.764045
264 3CP 0.411765 0.781609
265 3DH 0.411111 0.746667
266 EAD 0.410853 0.848101
267 AMP DBH 0.410714 0.866667
268 CO8 0.410072 0.764045
269 S0N 0.410072 0.781609
270 1CZ 0.410072 0.772727
271 BTX 0.409836 0.817073
272 NAQ 0.409449 0.846154
273 BCA 0.408759 0.772727
274 4CA 0.408759 0.772727
275 FAQ 0.408759 0.781609
276 AHZ 0.408696 0.792683
277 NEC 0.408602 0.743243
278 UOQ 0.408451 0.764045
279 NHW 0.408451 0.764045
280 NHM 0.408451 0.764045
281 YLA 0.408333 0.795181
282 A3T 0.408163 0.794521
283 SSA 0.407767 0.776471
284 ST9 0.407143 0.764045
285 62F 0.407143 0.8375
286 DCC 0.407143 0.764045
287 UCC 0.407143 0.764045
288 MYA 0.407143 0.764045
289 MFK 0.407143 0.764045
290 5F9 0.407143 0.764045
291 QQX 0.406593 0.826667
292 ZID 0.40625 0.891892
293 HXC 0.405797 0.764045
294 GRA 0.405797 0.781609
295 LPA AMP 0.405172 0.792683
296 AYB 0.404959 0.785714
297 0ET 0.404255 0.764045
298 J7C 0.404255 0.74359
299 7DT 0.40404 0.957143
300 54H 0.403846 0.764706
301 VMS 0.403846 0.764706
302 52H 0.403846 0.755814
303 ANZ 0.403509 0.820513
304 PAX 0.403101 0.82716
305 TGC 0.402878 0.772727
306 5CA 0.4 0.776471
307 CCQ 0.4 0.747253
308 2NE 0.4 0.764045
309 S4M 0.4 0.643678
310 G3D 0.4 0.905405
311 CIC 0.4 0.781609
312 NVA 2AD 0.4 0.763158
313 53H 0.4 0.755814
314 TAD 0.4 0.858974
Ligand no: 2; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
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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