Receptor
PDB id Resolution Class Description Source Keywords
4ZVV 2.2 Å EC: 1.1.1.27 LACTATE DEHYDROGENASE A IN COMPLEX WITH A TRISUBSTITUTED PIP 4-DIONE INHIBITOR GNE-140 HOMO SAPIENS OXIDOREDUCTASE INHIBITOR COMPLEX LDHA-G02792140 OXIDOREDUCOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: METABOLIC PLASTICITY UNDERPINS INNATE AND ACQUIRED RESISTANCE TO LDHA INHIBITION. NAT.CHEM.BIOL. V. 12 779 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD D:401;
C:401;
B:401;
A:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
SO4 A:403;
A:402;
D:402;
B:403;
B:402;
A:404;
C:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GN0 C:403;
B:404;
A:405;
D:403;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.003 uM
499.045 C25 H23 Cl N2 O3 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZVV 2.2 Å EC: 1.1.1.27 LACTATE DEHYDROGENASE A IN COMPLEX WITH A TRISUBSTITUTED PIP 4-DIONE INHIBITOR GNE-140 HOMO SAPIENS OXIDOREDUCTASE INHIBITOR COMPLEX LDHA-G02792140 OXIDOREDUCOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: METABOLIC PLASTICITY UNDERPINS INNATE AND ACQUIRED RESISTANCE TO LDHA INHIBITION. NAT.CHEM.BIOL. V. 12 779 2016
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
2 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
3 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
4 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
5 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
6 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
7 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
8 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
9 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
10 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
11 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
12 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
13 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
14 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
15 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
16 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
17 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
18 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
19 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
20 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
21 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
22 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
23 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
24 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
25 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
26 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
27 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
28 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
29 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
30 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
31 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1V6A - TRE C12 H22 O11 C([C@@H]1[....
2 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
3 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
4 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
5 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
6 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
7 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
8 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
9 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
10 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
11 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
12 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
13 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
14 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
15 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
16 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
17 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
18 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
19 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
20 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
21 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
22 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
23 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
24 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
25 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
26 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
27 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
28 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
29 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
30 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
31 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
32 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
33 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
34 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
50% Homology Family (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 2V7P - OXM C2 H3 N O3 C(=O)(C(=O....
7 3VPH - FBP C6 H14 O12 P2 C([C@@H]1[....
8 1V6A - TRE C12 H22 O11 C([C@@H]1[....
9 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
10 1T24 ic50 = 0.65 uM OXQ C3 H2 N2 O4 c1(c(non1)....
11 1U5A - BIK C11 H8 O4 c1cc(cc2c1....
12 1CET Ki = 1.3 mM CLQ C18 H26 Cl N3 CCN(CC)CCC....
13 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
14 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
15 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
17 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
18 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
19 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
20 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
21 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
22 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
23 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
24 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1A5Z - FBP C6 H14 O12 P2 C([C@@H]1[....
26 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
28 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
29 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
30 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
31 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
32 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
33 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
34 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
35 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
36 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
37 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
38 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
39 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
40 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
41 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
42 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
43 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
44 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
45 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
46 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
47 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
48 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
49 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
50 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
52 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
53 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
54 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
55 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
56 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
57 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
58 1GV0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2AA3 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
60 2A92 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
61 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4PLC - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
63 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
64 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
65 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
67 1PZG Ki = 25 mM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
68 1PZH - OXL C2 O4 C(=O)(C(=O....
69 1PZF - OXL C2 O4 C(=O)(C(=O....
70 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
71 2HJR - CIT C6 H8 O7 C(C(=O)O)C....
72 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
75 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
76 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
77 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
78 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
79 1UXH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1UXJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
87 1SOW - OXL C2 O4 C(=O)(C(=O....
88 1LDN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Ligand no: 2; Ligand: GN0; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GN0 1 1
2 6EY 0.608696 0.736111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZVV; Ligand: GN0; 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: 4zvv.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zvv.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found: 79
This union binding pocket(no: 3) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z82 NDP 0.0006015 0.46346 1.80723
2 5EVY FAD 0.003228 0.44387 1.82648
3 4GKV NAD 0.000001167 0.41787 2.10843
4 3WLE NAD 0.00001097 0.40275 2.10843
5 3HAD NAD 0.0001739 0.40061 2.27273
6 1E6W NAD 0.0001959 0.47746 2.30769
7 5TUF FAD 0.0003147 0.46293 2.40964
8 5M67 3D1 0.00001731 0.42896 2.40964
9 5M67 ADE 0.00001755 0.42882 2.40964
10 5M67 NAD 0.00001918 0.42774 2.40964
11 1PL6 572 0.000003898 0.4016 2.40964
12 5JCJ NAP 0.0001303 0.48818 2.43056
13 4CM4 NAP 0.0001682 0.48353 2.43056
14 2ZJ1 NAD 0.00002016 0.43041 2.71084
15 2ZJ1 ARJ 0.00002035 0.43037 2.71084
16 3OND ADN 0.0000216 0.42367 2.71084
17 3OND NAD 0.0000216 0.42367 2.71084
18 1CER NAD 0.00006014 0.50987 2.71903
19 4RQU NAD 0.0000004572 0.40823 3.01205
20 5UFS 1TA 0.02488 0.40584 3.22581
21 2JAP NDP 0.0007495 0.45059 3.23887
22 1E3I CXF 0.000004824 0.52046 3.31325
23 1MV8 NAD 0.000001055 0.40119 3.31325
24 1MUU NAD 0.000001019 0.40095 3.31325
25 4E5N NAD 0.000005894 0.40096 3.33333
26 4YCA NDP 0.00001134 0.54116 3.40136
27 3WXB NDP 0.002433 0.42981 3.58423
28 1M2W NAD 0.0005466 0.4789 3.61446
29 5TS5 FAD 0.002353 0.40869 3.61446
30 1GEE NAD 0.0009553 0.44909 3.83142
31 2AHR NAP 0.006435 0.41262 3.861
32 3U3U EAH 0.01811 0.42064 3.86266
33 4DPL NAP 0.0005593 0.45867 3.91566
34 3GFB NAD 0.00000261 0.56392 4.51807
35 1TV5 N8E 0.001515 0.51581 4.51807
36 4EI7 GDP 0.02112 0.40666 4.51807
37 3QJ4 FAD 0.002148 0.41607 4.81928
38 1V8B NAD 0.000006146 0.41001 4.81928
39 5FJJ MAN 0.0073 0.40175 4.81928
40 4J4H NAI 0.00007073 0.40718 5.01931
41 4J4H 1J1 0.00007073 0.40718 5.01931
42 3OA2 NAD 0.00004415 0.50786 5.03145
43 3OFK SAH 0.0215 0.4088 5.09259
44 5VN0 NAI 0.000302 0.47959 5.42169
45 5VN0 FAD 0.0006623 0.43488 5.42169
46 2JHF NAD 0.0002073 0.44755 5.61497
47 5N53 8NB 0.0009568 0.5202 5.64103
48 3GGO NAI 0.00001864 0.4112 5.73248
49 3GGO ENO 0.00001864 0.4112 5.73248
50 3SJU NDP 0.00035 0.46403 5.73477
51 3A28 NAD 0.0009278 0.44961 5.81395
52 4XYB NDP 0.00004756 0.48915 6.0241
53 5KQA GSH 0.03915 0.42805 6.06061
54 1Q7B NAP 0.003728 0.42468 6.14754
55 1U3U BNF 0.000008538 0.42122 6.3253
56 1U3U NAD 0.000008538 0.42122 6.3253
57 5DOZ NDP 0.007668 0.41173 6.3253
58 1D1T NAD 0.000001391 0.40937 6.3253
59 2YIP YIO 0.04896 0.40861 6.52174
60 1LLU NAD 0.000002285 0.41113 6.62651
61 2I3G NAP 0.0005066 0.4575 7.10227
62 1U8X NAD 0.00001927 0.53122 7.53012
63 2DT5 NAD 0.0000002485 0.41988 8.05687
64 2GMH FAD 0.0009065 0.42335 8.43373
65 1RPN NDP 0.001386 0.42751 8.73494
66 1SC6 NAD 0.000006075 0.40268 8.73494
67 5JE8 NAD 0.0000004765 0.60614 8.9404
68 1VL8 NAP 0.0001299 0.4752 8.98876
69 3O9Z NAD 0.0002801 0.4325 9.61539
70 3O9Z AKG 0.000691 0.4213 9.61539
71 2VHW NAI 0.000000434 0.4397 9.63855
72 1GZ6 NAI 0.0002455 0.47029 10.3448
73 1QMG APX 0.0062 0.43097 10.5422
74 3NJ4 NAD 0.0002446 0.43987 11.1446
75 3NJ4 AFX 0.0003996 0.43295 11.1446
76 2NPX FAD 0.003166 0.41187 12.3494
77 2CVQ NDP 0.00000002583 0.44698 27.5229
78 4MDH NAD 0.00000003168 0.4367 37.0482
79 5MDH NAD 0.00000004462 0.43632 37.0482
Pocket No.: 4; Query (leader) PDB : 4ZVV; Ligand: GN0; 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: 4zvv.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZVV; Ligand: NAD; 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: 4zvv.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZVV; Ligand: NAD; 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: 4zvv.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found: 79
This union binding pocket(no: 7) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z82 NDP 0.0006015 0.46346 1.80723
2 5EVY FAD 0.003228 0.44387 1.82648
3 4GKV NAD 0.000001167 0.41787 2.10843
4 3WLE NAD 0.00001097 0.40275 2.10843
5 3HAD NAD 0.0001739 0.40061 2.27273
6 1E6W NAD 0.0001959 0.47746 2.30769
7 5TUF FAD 0.0003147 0.46293 2.40964
8 5M67 3D1 0.00001731 0.42896 2.40964
9 5M67 ADE 0.00001755 0.42882 2.40964
10 5M67 NAD 0.00001918 0.42774 2.40964
11 1PL6 572 0.000003898 0.4016 2.40964
12 5JCJ NAP 0.0001303 0.48818 2.43056
13 4CM4 NAP 0.0001682 0.48353 2.43056
14 2ZJ1 NAD 0.00002016 0.43041 2.71084
15 2ZJ1 ARJ 0.00002035 0.43037 2.71084
16 3OND ADN 0.0000216 0.42367 2.71084
17 3OND NAD 0.0000216 0.42367 2.71084
18 1CER NAD 0.00006014 0.50987 2.71903
19 4RQU NAD 0.0000004572 0.40823 3.01205
20 5UFS 1TA 0.02488 0.40584 3.22581
21 2JAP NDP 0.0007495 0.45059 3.23887
22 1E3I CXF 0.000004824 0.52046 3.31325
23 1MV8 NAD 0.000001055 0.40119 3.31325
24 1MUU NAD 0.000001019 0.40095 3.31325
25 4E5N NAD 0.000005894 0.40096 3.33333
26 4YCA NDP 0.00001134 0.54116 3.40136
27 3WXB NDP 0.002433 0.42981 3.58423
28 1M2W NAD 0.0005466 0.4789 3.61446
29 5TS5 FAD 0.002353 0.40869 3.61446
30 1GEE NAD 0.0009553 0.44909 3.83142
31 2AHR NAP 0.006435 0.41262 3.861
32 3U3U EAH 0.01811 0.42064 3.86266
33 4DPL NAP 0.0005593 0.45867 3.91566
34 3GFB NAD 0.00000261 0.56392 4.51807
35 1TV5 N8E 0.001515 0.51581 4.51807
36 4EI7 GDP 0.02112 0.40666 4.51807
37 3QJ4 FAD 0.002148 0.41607 4.81928
38 1V8B NAD 0.000006146 0.41001 4.81928
39 5FJJ MAN 0.0073 0.40175 4.81928
40 4J4H NAI 0.00007073 0.40718 5.01931
41 4J4H 1J1 0.00007073 0.40718 5.01931
42 3OA2 NAD 0.00004415 0.50786 5.03145
43 3OFK SAH 0.0215 0.4088 5.09259
44 5VN0 NAI 0.000302 0.47959 5.42169
45 5VN0 FAD 0.0006623 0.43488 5.42169
46 2JHF NAD 0.0002073 0.44755 5.61497
47 5N53 8NB 0.0009568 0.5202 5.64103
48 3GGO NAI 0.00001864 0.4112 5.73248
49 3GGO ENO 0.00001864 0.4112 5.73248
50 3SJU NDP 0.00035 0.46403 5.73477
51 3A28 NAD 0.0009278 0.44961 5.81395
52 4XYB NDP 0.00004756 0.48915 6.0241
53 5KQA GSH 0.03915 0.42805 6.06061
54 1Q7B NAP 0.003728 0.42468 6.14754
55 1U3U BNF 0.000008538 0.42122 6.3253
56 1U3U NAD 0.000008538 0.42122 6.3253
57 5DOZ NDP 0.007668 0.41173 6.3253
58 1D1T NAD 0.000001391 0.40937 6.3253
59 2YIP YIO 0.04896 0.40861 6.52174
60 1LLU NAD 0.000002285 0.41113 6.62651
61 2I3G NAP 0.0005066 0.4575 7.10227
62 1U8X NAD 0.00001927 0.53122 7.53012
63 2DT5 NAD 0.0000002485 0.41988 8.05687
64 2GMH FAD 0.0009065 0.42335 8.43373
65 1RPN NDP 0.001386 0.42751 8.73494
66 1SC6 NAD 0.000006075 0.40268 8.73494
67 5JE8 NAD 0.0000004765 0.60614 8.9404
68 1VL8 NAP 0.0001299 0.4752 8.98876
69 3O9Z NAD 0.0002801 0.4325 9.61539
70 3O9Z AKG 0.000691 0.4213 9.61539
71 2VHW NAI 0.000000434 0.4397 9.63855
72 1GZ6 NAI 0.0002455 0.47029 10.3448
73 1QMG APX 0.0062 0.43097 10.5422
74 3NJ4 NAD 0.0002446 0.43987 11.1446
75 3NJ4 AFX 0.0003996 0.43295 11.1446
76 2NPX FAD 0.003166 0.41187 12.3494
77 2CVQ NDP 0.00000002583 0.44698 27.5229
78 4MDH NAD 0.00000003168 0.4367 37.0482
79 5MDH NAD 0.00000004462 0.43632 37.0482
Pocket No.: 8; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zvv.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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