Receptor
PDB id Resolution Class Description Source Keywords
3AI3 1.8 Å EC: 1.1.1.289 THE CRYSTAL STRUCTURE OF L-SORBOSE REDUCTASE FROM GLUCONOBAC FRATEURII COMPLEXED WITH NADPH AND L-SORBOSE GLUCONOBACTER FRATEURII ROSSMANN-FOLD NADPH-DEPENDENT REDUCTASE SHORT CHAIN DEHYDROGENASE/REDUCTASE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF L-SORBOSE REDUCTASE FROM GLUCONOBACTER FRATEURII COMPLEXED WITH NADPH AND L- J.MOL.BIOL. V. 407 543 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:270;
C:270;
E:270;
G:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SOE E:264;
G:264;
G:265;
G:266;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C1[C@...
SOL A:0;
C:0;
E:0;
E:265;
G:0;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AI3 1.8 Å EC: 1.1.1.289 THE CRYSTAL STRUCTURE OF L-SORBOSE REDUCTASE FROM GLUCONOBAC FRATEURII COMPLEXED WITH NADPH AND L-SORBOSE GLUCONOBACTER FRATEURII ROSSMANN-FOLD NADPH-DEPENDENT REDUCTASE SHORT CHAIN DEHYDROGENASE/REDUCTASE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF L-SORBOSE REDUCTASE FROM GLUCONOBACTER FRATEURII COMPLEXED WITH NADPH AND L- J.MOL.BIOL. V. 407 543 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
2 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
2 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
20 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
21 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
22 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
23 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
25 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
26 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
27 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
28 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
29 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
30 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
31 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
33 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
34 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
35 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
36 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
37 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
38 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
39 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
40 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
41 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
42 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
43 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
46 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
48 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
49 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
52 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
53 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
54 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
56 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
57 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
58 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
60 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
62 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
63 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
64 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
65 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
67 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
68 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
69 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
70 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
71 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
72 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
73 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
74 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
75 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
78 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
79 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
80 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
85 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
86 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
87 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
88 4TRO Ki = 0.75 nM NAD ZID n/a n/a
89 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
91 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
92 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
93 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
94 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
95 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
96 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
97 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
98 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
99 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
100 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
101 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
102 1CWU - NAD TDB n/a n/a
103 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
105 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
106 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
107 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
108 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
109 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
110 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
111 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
112 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
113 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
114 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
115 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
116 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
117 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
118 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
119 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
121 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
122 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
123 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
124 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
125 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
126 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
127 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
128 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
129 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
130 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
131 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
132 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
133 5CG1 - NAD BBN n/a n/a
134 5CG2 - NAD CJ3 n/a n/a
135 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
136 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
139 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
140 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
142 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
144 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
146 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
147 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
148 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
149 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4CR6 - MAN C6 H12 O6 C([C@@H]1[....
151 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
152 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
153 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
154 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
155 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
156 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
157 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
158 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
159 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
160 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
161 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
162 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
163 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
165 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
166 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
167 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Ligand no: 2; Ligand: SOE; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 BDF 1 1
2 SOE 1 1
3 34V 0.625 0.857143
4 RUU 0.625 0.857143
5 F1P 0.478261 0.72093
6 FSA 0.458333 0.885714
7 SNW 0.410714 0.653061
Ligand no: 3; Ligand: SOL; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 PSJ 1 1
2 SOL 1 1
3 TAG 1 1
4 LPK 1 1
5 SDD 1 1
6 FUD 1 1
7 RBL 0.551724 0.956522
8 XUL 0.551724 0.956522
9 QDK 0.551724 0.956522
10 TG6 0.5 0.628571
11 F6R 0.5 0.628571
12 3MF 0.432432 0.846154
13 5FX 0.424242 0.88
14 LER 0.413793 0.956522
15 CS2 0.411765 0.913043
16 GCO 0.411765 0.913043
17 I22 0.404762 0.628571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AI3; Ligand: SOE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ai3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3AI3; Ligand: SOE; Similar sites found: 54
This union binding pocket(no: 2) in the query (biounit: 3ai3.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X32 OTP 0.04365 0.41586 None
2 4F4P 0SB 0.02374 0.43734 1.14068
3 1WVG APR 0.02217 0.41256 1.52091
4 2FLI DX5 0.022 0.40512 1.81818
5 1HXD BTN 0.02274 0.40437 1.90114
6 1P4V GLY 0.006374 0.4164 2.6616
7 4CNK FAD 0.04046 0.41183 2.6616
8 4KQL 1SG 0.0462 0.40952 2.6616
9 3SM2 478 0.02955 0.41843 3.0303
10 1VGV UD1 0.02242 0.41497 3.04183
11 2CNT COA 0.02486 0.40238 3.125
12 4USI ATP 0.003762 0.44631 3.24675
13 5KOD IAC 0.02196 0.4046 3.42205
14 1JZS MRC 0.02277 0.40263 3.42205
15 1P3D ANP 0.02517 0.40038 3.42205
16 4POO SAM 0.01721 0.41694 3.5
17 4CLI 5P8 0.02701 0.42424 3.80228
18 3GGO NAI 0.04855 0.41004 3.80228
19 3GGO ENO 0.04855 0.41004 3.80228
20 4A2A ATP 0.02651 0.40094 3.80228
21 4G87 UD1 0.03618 0.40627 4.18251
22 4GKV NAD 0.04616 0.40482 4.18251
23 1V1A ADP 0.0233 0.4003 4.18251
24 3G35 F13 0.01468 0.41586 4.56274
25 4KP7 1UQ 0.04609 0.41295 4.56274
26 5EYP LOC 0.01768 0.41329 4.73373
27 1EU8 TRE 0.01383 0.42041 4.94297
28 4PVR ASP 0.01873 0.40514 4.94297
29 2DKH 3HB 0.03757 0.41452 5.32319
30 3OV6 MK0 0.03863 0.40473 5.32319
31 1YS4 NAP 0.03026 0.40113 5.32319
32 2GNK ATP 0.01388 0.41364 5.35714
33 1UZH CAP 0.01412 0.41674 6.08365
34 1HV9 UD1 0.02218 0.41647 6.08365
35 2V6A CAP 0.01598 0.41227 6.08365
36 2V63 CAP 0.01758 0.41182 6.08365
37 1UZD CAP 0.01888 0.41022 6.08365
38 2VDH CAP 0.01965 0.40932 6.08365
39 2FHK MFN 0.02604 0.40298 6.08365
40 3QXV MTX 0.00684 0.42735 6.34921
41 2J9C ATP 0.01127 0.42803 6.72269
42 2J9D ADP 0.009031 0.42675 6.72269
43 3A7R LAQ 0.04371 0.40713 7.60456
44 3NK7 SAM 0.01469 0.41414 8.74525
45 1WDD CAP 0.01872 0.40874 9.375
46 1V3S ATP 0.00712 0.43029 9.48276
47 3G5S FAD 0.01594 0.43311 9.88593
48 1FL2 FAD 0.04569 0.40979 9.88593
49 3ZO7 K6H 0.01319 0.40181 10.6383
50 4RW3 TDA 0.002992 0.4133 13.6882
51 2Q46 NAP 0.02736 0.40635 14.6245
52 5CLO NS8 0.004711 0.40196 15.2542
53 5J8O 6GZ 0.01968 0.40212 16.9355
54 3LF0 ATP 0.01661 0.41471 27.193
Pocket No.: 3; Query (leader) PDB : 3AI3; Ligand: SOE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ai3.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3AI3; Ligand: SOE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ai3.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3AI3; Ligand: SOL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ai3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3AI3; Ligand: SOL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ai3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3AI3; Ligand: SOL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ai3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3AI3; Ligand: SOL; Similar sites found: 103
This union binding pocket(no: 8) in the query (biounit: 3ai3.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ORR NAD 0.03362 0.41132 1.14068
2 1WVG CXY 0.003802 0.44785 1.52091
3 3P3G UKW 0.03008 0.40816 2.28137
4 3P3G 3P3 0.03008 0.40816 2.28137
5 1VL0 NAI 0.03809 0.40011 2.28137
6 1OC2 NAD 0.03051 0.43112 2.6616
7 1WY7 SAH 0.01809 0.41278 2.89855
8 2VQD AP2 0.004016 0.44301 3.42205
9 3K00 MTT 0.01755 0.41929 3.42205
10 1WK9 TSB 0.01166 0.40929 3.42466
11 5XDT MB3 0.0497 0.40204 3.57143
12 1KJ1 MAN 0.0139 0.40012 3.66972
13 4GLL NAD 0.0308 0.41231 3.80228
14 1YOK P6L 0.03918 0.40974 3.90625
15 1YUC EPH 0.02846 0.40545 3.92157
16 1YMT DR9 0.02446 0.41295 4.06504
17 3RFV 15L 0.004293 0.45149 4.18251
18 3RFV NAI 0.01029 0.4329 4.18251
19 3TKY N7I 0.009319 0.41176 4.18251
20 2F5Z FAD 0.03957 0.41667 4.56274
21 2GCG DGY 0.01065 0.40686 4.56274
22 1I2B NAD 0.008822 0.461 4.94297
23 1EU8 TRE 0.009449 0.42902 4.94297
24 4O4K 2PK 0.01769 0.41328 4.94297
25 1N7G GDR 0.01211 0.45393 5.32319
26 5L4L 7OX 0.02966 0.41834 5.32319
27 1CF2 NAP 0.03829 0.40129 5.70342
28 3KO8 NAD 0.04994 0.40088 5.70342
29 1R6D DAU 0.01587 0.44514 6.08365
30 4OGN 2U5 0.02312 0.40228 6.66667
31 1SB8 UD2 0.004162 0.47783 6.84411
32 1SB8 NAD 0.01412 0.44495 6.84411
33 1EQ2 NAP 0.02864 0.41173 7.22433
34 1EQ2 ADQ 0.02523 0.40369 7.22433
35 1ME8 RVP 0.04408 0.4079 7.55467
36 4PIV 2W4 0.002317 0.45113 8.74525
37 1EK6 UPG 0.009479 0.45996 9.12547
38 2QCS ANP 0.02824 0.40701 9.88593
39 2PK3 GDD 0.003077 0.45755 10.2662
40 1KEW NAD 0.02775 0.4307 11.4068
41 1KEW TYD 0.0323 0.42624 11.4068
42 2C29 DQH 0.0003207 0.5322 12.5475
43 2C29 NAP 0.0003347 0.53118 12.5475
44 1QM5 GLC GLC GLC PO4 SGC GLC 0.03656 0.41038 16.73
45 1WMA AB3 0.004425 0.46944 18.6312
46 1I0S FMN 0.02897 0.40212 18.9349
47 5L4S 6KX 0.02915 0.41875 20.1521
48 5L4S NAP 0.02915 0.41875 20.1521
49 2FR6 URI 0.02477 0.40074 25.3425
50 4IXW IXW 0.00869 0.40115 30.7087
51 3CH6 NAP 0.000077 0.58222 31.5589
52 3CH6 311 0.000077 0.58222 31.5589
53 5GT9 NAP 0.0493 0.4001 33.4601
54 1XSE NDP 0.00005278 0.57162 33.8403
55 2BD0 BIO 0.00006645 0.52635 35.2459
56 1U7T TDT 0.0007386 0.51014 35.6322
57 1U7T NAD 0.007692 0.43958 35.6322
58 3TN7 NJP 0.01501 0.42798 37.7432
59 2JAH NDP 0.01905 0.42243 40.081
60 4J7U YTZ 0.01261 0.44343 40.6844
61 4J7U NAP 0.01261 0.44343 40.6844
62 3GEG NAD 0.007748 0.43941 41.2955
63 2JAP J01 0.005605 0.40966 41.2955
64 4OSP 2V4 0.00006207 0.51199 42.2053
65 4OSP NAP 0.01026 0.43429 42.2053
66 4FC7 NAP 0.03995 0.41562 42.5856
67 4FC7 COA 0.03995 0.41562 42.5856
68 1G0N PHH 0.0002952 0.53194 42.9658
69 1G0N NDP 0.0003489 0.52445 42.9658
70 3QWI CUE 0.007217 0.45586 43.346
71 3QWI NAP 0.03829 0.40718 43.346
72 1H5Q NAP 0.0393 0.40433 43.346
73 2BGM MAX 0.0001614 0.47973 43.5252
74 2BGM NAJ 0.02434 0.41176 43.5252
75 1A27 EST 0.002958 0.4436 43.7262
76 3HB5 E2B 0.00008644 0.40177 43.7262
77 1JA9 PYQ 0.00002534 0.53456 44.4867
78 4CM9 YGL 0.003061 0.42998 44.4867
79 3JQ9 AX1 0.004155 0.4264 44.4867
80 1JA9 NDP 0.02507 0.41715 44.4867
81 3JQB DX6 0.006102 0.41544 44.4867
82 3JQ8 DX3 0.00518 0.41007 44.4867
83 4CME KTZ 0.004595 0.40529 44.4867
84 4CM8 IZ9 0.003944 0.4012 44.4867
85 3ZV6 NAD 0.0003805 0.52591 45.2471
86 3ZV6 4HB 0.0003987 0.52591 45.2471
87 3H4V DVP 0.001981 0.48768 45.2471
88 3H4V NAP 0.001903 0.48762 45.2471
89 2GDZ NAD 0.02566 0.4143 45.2471
90 4QED NAP 0.03716 0.40564 45.5645
91 1IY8 NAD 0.001094 0.48862 45.6274
92 1MXH DHF 0.01601 0.43399 46.0076
93 1MXH NAP 0.02006 0.42863 46.0076
94 1HDC CBO 0.00001094 0.57393 46.063
95 1AE1 NAP 0.007887 0.44533 47.1483
96 1OAA OAA 0.003488 0.47514 47.4903
97 4CQM NAP 0.01478 0.42713 47.9508
98 4NBW NAD 0.01311 0.42734 48.249
99 2DTX BMA 0.001166 0.49711 49.4297
100 1XHL TNE 0.00004206 0.49007 49.4297
101 1XKQ NDP 0.002859 0.46898 49.4297
102 1XHL NDP 0.004391 0.45776 49.4297
103 2CFC KPC 0.00003944 0.52656 49.6
104 5EPO TUD 0.000002821 0.48554 50
Pocket No.: 9; Query (leader) PDB : 3AI3; Ligand: SOL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3ai3.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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