Receptor
PDB id Resolution Class Description Source Keywords
1QV7 1.8 Å EC: 1.1.1.1 HORSE LIVER ALCOHOL DEHYDROGENASE HIS51GLN/LYS228ARG MUTANT COMPLEXED WITH NAD+ AND 2,3-DIFLUOROBENZYL ALCOHOL EQUUS CABALLUS DEHYDROGENASE ALCOHOL NICOTINAMIDE COENZYME 23- DIFLUOROBENZYL ALCOHOL HIS51GLN/LYS228ARG MUTANT HORSE LIVER OXIDOREDUCTASE
Ref.: PARTICIPATION OF HISTIDINE-51 IN CATALYSIS BY HORSE LIVER ALCOHOL DEHYDROGENASE. BIOCHEMISTRY V. 43 3014 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DFB A:378;
B:378;
Valid;
Valid;
none;
none;
submit data
144.119 C7 H6 F2 O c1cc(...
NAD A:377;
B:377;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
ZN A:375;
A:376;
B:375;
B:376;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JHF 1 Å EC: 1.1.1.1 STRUCTURAL EVIDENCE FOR A LIGAND COORDINATION SWITCH IN LIVER ALCOHOL DEHYDROGENASE EQUUS CABALLUS OXIDOREDUCTASE METAL COORDINATION NAD ZINC INHIBITION ACETYLATION METAL-BINDING ALCOHOL DEHYDROGENASE
Ref.: STRUCTURAL EVIDENCE FOR A LIGAND COORDINATION SWITCH IN LIVER ALCOHOL DEHYDROGENASE BIOCHEMISTRY V. 46 5446 2007
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1JU9 Ki = 1640 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5VN1 Ki = 5.4 uM NWH C8 H17 N O CCCCC[C@H]....
3 2JHG - NAD IBO n/a n/a
4 1P1R Ki = 15 uM NMH C8 H17 N O CCCCC[C@@H....
5 1MG0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2JHF Kd = 5 nM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1N8K - NAJ PZO n/a n/a
8 1QLH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 3OQ6 - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
10 3BTO Ki = 0.72 uM SSB C8 H16 O S CCCC[C@H]1....
11 4NFH - PFB C7 H3 F5 O C(c1c(c(c(....
12 5VL0 Ki = 0.74 uM BNF C8 H9 N O c1ccc(cc1)....
13 1BTO Ki = 0.31 uM SSB C8 H16 O S CCCC[C@H]1....
14 1LDE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 1N92 Ki = 0.02 uM NAJ PYZ n/a n/a
16 1QV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 4DWV Ki = 0.52 uM PFB C7 H3 F5 O C(c1c(c(c(....
18 1MGO Ki = 51 uM PFB C7 H3 F5 O C(c1c(c(c(....
19 1LDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 1HLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1HET - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1HEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 1AXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 5KCZ Kd = 15 uM NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
25 5KCP Ki = 740 uM PFB C7 H3 F5 O C(c1c(c(c(....
26 4NFS - ETF C2 H3 F3 O C(C(F)(F)F....
27 4NG5 Ki = 1.9 uM PFB C7 H3 F5 O C(c1c(c(c(....
28 1QV6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 5VKR Ki = 41 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
30 1EE2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 1A71 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 4DXH Ki = 8.4 uM ETF C2 H3 F3 O C(C(F)(F)F....
33 2OHX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 5VJG Kd = 0.31 mM 0BP C10 H8 N2 c1ccnc(c1)....
35 1AXE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 2OXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 1HF3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1E3I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1E3E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1JU9 Ki = 1640 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5VN1 Ki = 5.4 uM NWH C8 H17 N O CCCCC[C@H]....
6 2JHG - NAD IBO n/a n/a
7 1P1R Ki = 15 uM NMH C8 H17 N O CCCCC[C@@H....
8 1MG0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 2JHF Kd = 5 nM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1N8K - NAJ PZO n/a n/a
11 1QLH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 3OQ6 - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
13 3BTO Ki = 0.72 uM SSB C8 H16 O S CCCC[C@H]1....
14 4NFH - PFB C7 H3 F5 O C(c1c(c(c(....
15 5VL0 Ki = 0.74 uM BNF C8 H9 N O c1ccc(cc1)....
16 1BTO Ki = 0.31 uM SSB C8 H16 O S CCCC[C@H]1....
17 1LDE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 1N92 Ki = 0.02 uM NAJ PYZ n/a n/a
19 1QV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 4DWV Ki = 0.52 uM PFB C7 H3 F5 O C(c1c(c(c(....
21 1MGO Ki = 51 uM PFB C7 H3 F5 O C(c1c(c(c(....
22 1LDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 1HLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1HET - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1HEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1AXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 5KCZ Kd = 15 uM NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5KCP Ki = 740 uM PFB C7 H3 F5 O C(c1c(c(c(....
29 4NFS - ETF C2 H3 F3 O C(C(F)(F)F....
30 4NG5 Ki = 1.9 uM PFB C7 H3 F5 O C(c1c(c(c(....
31 1QV6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 5VKR Ki = 41 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
33 1EE2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1A71 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 4DXH Ki = 8.4 uM ETF C2 H3 F3 O C(C(F)(F)F....
36 2OHX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 5VJG Kd = 0.31 mM 0BP C10 H8 N2 c1ccnc(c1)....
38 1AXE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2OXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 1HF3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 1D1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 1D1S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1CDO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1MP0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 2FZE - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
46 2FZW Kd = 0.076 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1M6W - 12H C12 H24 O3 C(CCCCCC(=....
48 1MA0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1U3T Ki = 0.36 uM CCB C10 H17 N O C1CCC(C1)N....
50 1U3V Ki = 0.33 uM HPL C8 H17 N O CCCCCCCNC=....
51 1HDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1HSZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1U3W Ki = 0.41 uM FXY C9 H19 N O CCCCCC[C@@....
54 1HDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 1HT0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1U3U Ki = 0.33 uM BNF C8 H9 N O c1ccc(cc1)....
57 1HDX - CXL C6 H12 O C1CCC(CC1)....
58 1HTB Kd = 670 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1HSO - PYZ C3 H3 I N2 c1c(cn[nH]....
60 1DEH Kd = 1.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 4RQU Kd = 1.6 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 1P0F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1E3I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1E3E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1JU9 Ki = 1640 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5VN1 Ki = 5.4 uM NWH C8 H17 N O CCCCC[C@H]....
6 2JHG - NAD IBO n/a n/a
7 1P1R Ki = 15 uM NMH C8 H17 N O CCCCC[C@@H....
8 1MG0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 2JHF Kd = 5 nM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1N8K - NAJ PZO n/a n/a
11 1QLH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 3OQ6 - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
13 3BTO Ki = 0.72 uM SSB C8 H16 O S CCCC[C@H]1....
14 4NFH - PFB C7 H3 F5 O C(c1c(c(c(....
15 5VL0 Ki = 0.74 uM BNF C8 H9 N O c1ccc(cc1)....
16 1BTO Ki = 0.31 uM SSB C8 H16 O S CCCC[C@H]1....
17 1LDE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 1N92 Ki = 0.02 uM NAJ PYZ n/a n/a
19 1QV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 4DWV Ki = 0.52 uM PFB C7 H3 F5 O C(c1c(c(c(....
21 1MGO Ki = 51 uM PFB C7 H3 F5 O C(c1c(c(c(....
22 1LDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 1HLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1HET - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1HEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1AXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 5KCZ Kd = 15 uM NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5KCP Ki = 740 uM PFB C7 H3 F5 O C(c1c(c(c(....
29 4NFS - ETF C2 H3 F3 O C(C(F)(F)F....
30 4NG5 Ki = 1.9 uM PFB C7 H3 F5 O C(c1c(c(c(....
31 1QV6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 5VKR Ki = 41 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
33 1EE2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1A71 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 4DXH Ki = 8.4 uM ETF C2 H3 F3 O C(C(F)(F)F....
36 2OHX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 5VJG Kd = 0.31 mM 0BP C10 H8 N2 c1ccnc(c1)....
38 1AXE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2OXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 1HF3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 1D1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 1D1S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1CDO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1MP0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 2FZE - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
46 2FZW Kd = 0.076 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1M6W - 12H C12 H24 O3 C(CCCCCC(=....
48 1MA0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1U3T Ki = 0.36 uM CCB C10 H17 N O C1CCC(C1)N....
50 1U3V Ki = 0.33 uM HPL C8 H17 N O CCCCCCCNC=....
51 1HDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1HSZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1U3W Ki = 0.41 uM FXY C9 H19 N O CCCCCC[C@@....
54 1HDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 1HT0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1U3U Ki = 0.33 uM BNF C8 H9 N O c1ccc(cc1)....
57 1HDX - CXL C6 H12 O C1CCC(CC1)....
58 1HTB Kd = 670 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1HSO - PYZ C3 H3 I N2 c1c(cn[nH]....
60 1DEH Kd = 1.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1F8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4RQU Kd = 1.6 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1P0F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DFB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DFB 1 1
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JHF; Ligand: NAD; Similar sites found: 241
This union binding pocket(no: 1) in the query (biounit: 2jhf.bio1) has 191 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZXI FAD 0.01032 0.4198 1.60428
2 4EUE NAI 0.02614 0.41138 1.60428
3 2PV7 NAD 0.0001794 0.51995 1.67785
4 3V1Y NAD 0.00004748 0.55076 1.78042
5 2V3A FAD 0.005517 0.42917 1.87166
6 1I8T FAD 0.01319 0.41201 1.90736
7 1BXK NAD 0.01099 0.43446 1.97183
8 1ORR NAD 0.02254 0.41243 2.01729
9 1LUA NAP 0.0003084 0.53147 2.09059
10 2ZJ1 ARJ 0.00007658 0.47584 2.13904
11 2ZJ1 NAD 0.0000772 0.47571 2.13904
12 1XHC FAD 0.002161 0.45004 2.17984
13 4O0L NDP 0.007097 0.43865 2.18182
14 1P77 ATR 0.00003722 0.63522 2.20588
15 3T7S SAM 0.04218 0.42712 2.23881
16 3O9Z NAD 0.004744 0.41965 2.24359
17 3O9Z AKG 0.007782 0.41308 2.24359
18 2AHR NAP 0.03326 0.40847 2.3166
19 3GD4 NAD 0.005178 0.46284 2.40642
20 4PIV NDP 0.002564 0.45842 2.40642
21 5TUK FAD 0.008949 0.44089 2.40642
22 3FG2 FAD 0.008413 0.43115 2.40642
23 4RSL FAD 0.007916 0.42642 2.40642
24 5I39 FAD 0.01391 0.41273 2.40642
25 4RDH AMP 0.0003317 0.54826 2.43056
26 3FZG SAM 0.01501 0.45754 2.5
27 5LD5 NAD 0.0003943 0.51812 2.51397
28 1FL2 FAD 0.02426 0.40125 2.58065
29 3MJE NDP 0.01983 0.42059 2.62097
30 1U8X NAD 0.002162 0.47248 2.6738
31 4HXY NDP 0.002013 0.46311 2.6738
32 5MQ6 NDP 0.006306 0.45861 2.6738
33 2PK3 A2R 0.01122 0.45471 2.6738
34 3FWN ATR 0.003418 0.44597 2.6738
35 4OOE NDP 0.01533 0.4322 2.6738
36 5F5N NAD 0.04171 0.41141 2.76817
37 2D5A COA 0.005988 0.45972 2.77778
38 3OFK SAH 0.04633 0.42759 2.77778
39 3OA2 NAD 0.001343 0.47642 2.83019
40 3SJU NDP 0.01248 0.42767 2.86738
41 1Y1P NMN AMP PO4 0.0161 0.43841 2.92398
42 1ZH8 NAP 0.0003093 0.50895 2.94118
43 1F8G NAD 0.005673 0.46384 2.94118
44 2GV8 NDP 0.00794 0.45092 2.94118
45 3L9W AMP 0.007775 0.43688 2.94118
46 2GV8 FAD 0.006266 0.43466 2.94118
47 3L9W GSH 0.01969 0.42275 2.94118
48 5WGR FAD 0.01635 0.40667 2.94118
49 2RGO FAD 0.02903 0.40107 2.94118
50 1RPN NDP 0.04561 0.40055 2.94118
51 5A04 NDP 0.008868 0.40232 2.94985
52 2DC1 NAD 0.0006171 0.495 2.9661
53 2C29 NAP 0.01165 0.43328 2.96736
54 1CER NAD 0.0002333 0.51813 3.02115
55 4XZ3 COA 0.0003707 0.51944 3.04348
56 4USR FAD 0.02935 0.40739 3.04709
57 4YCA NDP 0.0003697 0.50869 3.06122
58 1NV8 SAM 0.041 0.40982 3.16901
59 4XQC NAD 0.000255 0.47178 3.20856
60 4XQC 13D 0.0003507 0.46431 3.20856
61 5VN0 NAI 0.003885 0.46045 3.20856
62 1QMG APX 0.005899 0.46004 3.20856
63 1L7E NAI 0.01029 0.44541 3.20856
64 1P31 EPU 0.0399 0.42842 3.20856
65 3GMB FAD 0.01362 0.42013 3.20856
66 5VN0 FAD 0.01368 0.41302 3.20856
67 2HNK SAH 0.04713 0.41956 3.34728
68 1VL8 NAP 0.00604 0.43743 3.37079
69 1LJ8 NAD 0.005617 0.46406 3.47594
70 1M2W NAD 0.008944 0.45108 3.47594
71 3LXD FAD 0.01387 0.41797 3.47594
72 1NVT NAP 0.0002646 0.52282 3.48432
73 3KB6 NAD 0.00005474 0.54393 3.59281
74 3WMX NAD 0.01433 0.43359 3.63128
75 3ICT ADP 0.000033 0.61593 3.74332
76 1OBB NAD 0.00039 0.51463 3.74332
77 1X14 NAD 0.001418 0.50942 3.74332
78 2RGJ FAD 0.005114 0.44058 3.74332
79 3ICR FAD 0.02246 0.40574 3.74332
80 1H5Q NAP 0.01517 0.42386 3.77358
81 4OSP NAP 0.04166 0.40761 3.80228
82 2AE2 NAP 0.007987 0.41912 3.84615
83 2AE2 PTO 0.007987 0.41912 3.84615
84 3L4S NAD 0.0009356 0.47527 3.86905
85 3L4S 3PG 0.001046 0.47055 3.86905
86 1GEG NAD 0.01273 0.42937 3.90625
87 3RC1 TLO 0.03319 0.40336 4
88 5TUF FAD 0.008041 0.43409 4.01069
89 5JWC FAD 0.01225 0.42026 4.01069
90 2OOR NAD 0.005226 0.46563 4.02299
91 1NYT NAP 0.0002276 0.52225 4.05904
92 2QRK AMP 0.001593 0.45121 4.06091
93 1K3T BRZ 0.002919 0.45117 4.17827
94 1GUZ NAD 0.00001637 0.56419 4.19355
95 1J49 NAD 0.00004661 0.54336 4.2042
96 2ZAT NAP 0.01843 0.42204 4.23077
97 4A0S NAP 0.00004683 0.53599 4.27807
98 2YG3 FAD 0.01703 0.40595 4.27807
99 5BVA FAD 0.01412 0.40319 4.27807
100 2V6G NAP 0.01501 0.42407 4.3956
101 2CVZ NDP 0.0003827 0.50798 4.49827
102 5MDH NAD 0.0001688 0.52118 4.5045
103 2FR1 NDP 0.002487 0.45657 4.54545
104 2XVF FAD 0.01883 0.40893 4.54545
105 1E3W NAD 0.005692 0.44524 4.5977
106 1U7T NAD 0.01928 0.42528 4.5977
107 4XYB NDP 0.0004389 0.48421 4.60358
108 1E6W NAD 0.01747 0.4231 4.61538
109 3A28 NAD 0.02398 0.41682 4.65116
110 4D79 ATP 0.00016 0.55532 4.71014
111 4RL4 PPV 0.02528 0.45948 4.71698
112 2VHW NAI 0.00001241 0.54372 4.81283
113 1E5Q NDP 0.0001633 0.51838 4.81283
114 2IZ1 ATR 0.03552 0.40542 4.81283
115 1HYH NAD 0.00001523 0.55774 4.85437
116 3A4V PYR 0.01724 0.41221 5.04732
117 3A4V NAD 0.01724 0.41221 5.04732
118 4G74 FAD 0.01692 0.41255 5.08021
119 5JDC NAP 0.0344 0.4115 5.08021
120 2VVL FAD 0.01871 0.40431 5.08021
121 1X87 NAD 0.0002349 0.52923 5.08167
122 3QWI NAP 0.0217 0.41498 5.18518
123 3VYW SAM 0.03686 0.42512 5.19481
124 2YYY NAP 0.009493 0.43739 5.24781
125 1Y8Q ATP 0.001267 0.48974 5.34759
126 4TXI FAD 0.001977 0.46096 5.34759
127 2BRY FAD 0.003884 0.44578 5.34759
128 5GUD NDP 0.00576 0.42658 5.34759
129 5GUD 2IT 0.0118 0.41737 5.34759
130 2Q1W NAD 0.02987 0.40705 5.34759
131 3NGL NAP 0.0005016 0.5207 5.43478
132 3LU1 NAD 0.02554 0.41366 5.49451
133 4ZVV GN0 0.0002073 0.44755 5.61497
134 4ZVV NAD 0.0002073 0.44755 5.61497
135 4CJX NAP 0.000287 0.51743 5.64263
136 2X3N FAD 0.005946 0.42971 5.76441
137 2Q0L NAP 0.001493 0.51251 5.78778
138 1KYQ NAD 0.0001007 0.57111 5.83942
139 3QJ4 FAD 0.008171 0.42219 5.84795
140 1ZBQ NAD 0.02313 0.41375 6.11621
141 4DPL NAP 0.003401 0.45537 6.12813
142 4CMI NAP 0.03133 0.41339 6.14973
143 3JQB NAP 0.03612 0.41243 6.14973
144 4CM8 NAP 0.03606 0.41054 6.14973
145 4CLO NAP 0.03969 0.41049 6.14973
146 5JCJ NAP 0.03747 0.40976 6.14973
147 3JQG NAP 0.04355 0.40858 6.14973
148 3JQ8 NAP 0.03803 0.40762 6.14973
149 4CM4 NAP 0.04176 0.40756 6.14973
150 3BMN NAP 0.03848 0.40738 6.14973
151 4CME NAP 0.04495 0.40606 6.14973
152 1OMO NAD 0.000005757 0.60365 6.21118
153 4NBT NAD 0.0407 0.40808 6.25
154 4B4U NAP 0.009014 0.43189 6.27063
155 5TS5 FAD 0.01734 0.40412 6.41711
156 4CQM NAP 0.00693 0.44136 6.55738
157 4JK3 NAD 0.000001124 0.62747 6.56371
158 4BVA NDP 0.00006039 0.53106 6.56716
159 4BVA T3 0.0003427 0.47843 6.56716
160 1NPD NAD 0.00269 0.47383 6.59722
161 1WDK NAD 0.00001379 0.59003 6.68449
162 5J7X FAD 0.02384 0.40309 6.68449
163 5CAE COA 0.0002182 0.52689 6.70927
164 5CAE SIN 0.0005751 0.48184 6.70927
165 3OZ2 FAD 0.02282 0.40084 6.80101
166 5JE8 NAD 0.00002428 0.56881 6.95364
167 2FKA BEF 0.009513 0.48219 6.97674
168 3WXB NDP 0.03217 0.40913 7.16846
169 3ORF NAD 0.03646 0.41032 7.17131
170 5OFW 9TW 0.02598 0.46459 7.17489
171 1DJN ADP 0.0002251 0.53014 7.21925
172 3IHG FAD 0.008238 0.44022 7.21925
173 4QED NAP 0.04387 0.40475 7.25806
174 2CVQ NDP 0.00008721 0.53088 7.33945
175 4XDY NAI 0.002087 0.47321 7.39645
176 4K28 NAD 0.000006977 0.59474 7.43494
177 1W73 NAP 0.005849 0.45739 7.61589
178 5MX4 HPA 0.04515 0.4505 7.72532
179 1EQ2 NAP 0.005317 0.44658 7.74194
180 4ZRN NAD 0.03281 0.40358 8.01282
181 5ODQ FAD 0.01094 0.41047 8.02139
182 5N53 8NB 0.0169 0.47606 8.20513
183 1XKQ NDP 0.04254 0.40026 8.21429
184 2I3G NAP 0.001269 0.47205 8.23864
185 1W6U NAP 0.0184 0.43307 8.27815
186 1I36 NAP 0.002214 0.48438 8.33333
187 4PLT NAI 0.0001703 0.45579 8.45921
188 4PLT OXM 0.0002426 0.45421 8.45921
189 3S5W NAP 0.01242 0.46208 8.55615
190 3S5W FAD 0.00555 0.44343 8.55615
191 2IVD FAD 0.006929 0.42885 8.55615
192 3CGB FAD 0.007752 0.42494 8.55615
193 3GRU AMP 0.01385 0.44166 8.81356
194 3OJO NAD 0.00001771 0.58467 8.82353
195 2JAP NDP 0.02166 0.41689 8.90688
196 2G5C NAD 0.00004601 0.53991 9.25267
197 2DBZ NAP 0.00003637 0.54829 9.28144
198 1MV8 NAD 0.000009055 0.58471 9.35829
199 1MUU NAD 0.00002209 0.57077 9.35829
200 3GDH SAH 0.03782 0.41764 9.54357
201 3DXY SAM 0.02792 0.44919 10.0917
202 3NUG NAD 0.01844 0.42005 10.1215
203 1N9G NAP 0.001118 0.48913 10.1604
204 2DT5 NAD 0.00001167 0.57093 10.4265
205 1V59 NAD 0.0004169 0.55332 10.4278
206 2D2I NAP 0.001911 0.48426 10.4278
207 3EGI ADP 0.01664 0.4744 11.165
208 3B20 NAD 0.000478 0.51033 11.2094
209 1ZEM NAD 0.001987 0.47422 11.4504
210 2ZB4 NAP 0.000375 0.47931 11.7647
211 2ZB4 5OP 0.0003995 0.47572 11.7647
212 1VM6 NAD 0.0005475 0.50399 11.8421
213 1L1E SAH 0.0425 0.42191 11.8467
214 2ZB3 NDP 0.0006882 0.48974 12.1813
215 2VYN NAD 0.00004933 0.54222 12.6888
216 4II2 ATP 0.001339 0.49895 13.253
217 3AD8 NAD 0.002069 0.45533 13.3005
218 5GZ6 NDP 0.0003851 0.52655 14.7239
219 5GZ6 7C3 0.0005252 0.51197 14.7239
220 2GAG NAD 0.004068 0.43653 14.7619
221 1LSS NAD 0.00006723 0.56521 15
222 2EV9 NAP 0.0004457 0.48945 15.2091
223 2EV9 SKM 0.0004457 0.48945 15.2091
224 3HVJ 705 0.02216 0.40928 15.3846
225 5L95 AMP 0.0004601 0.52677 15.4122
226 1GEE NAD 0.04022 0.40649 18.0077
227 2VT3 ATP 0.000003535 0.67108 20
228 5FI3 NAP 0.0000003357 0.63654 20.4482
229 1Z82 NDP 0.01404 0.43174 21.4925
230 3EGV SAH 0.02163 0.44565 21.7687
231 5VKT NAP 0.00000009347 0.66165 22.0994
232 4RVU NDP 0.0009882 0.4691 25.3012
233 2HK9 ATR 0.000007556 0.66009 25.4545
234 2HK9 NAP 0.000142 0.52831 25.4545
235 5DOZ NDP 0.0006197 0.48043 26.6272
236 3QWB NDP 0.0009586 0.47749 32.6347
237 3B6Z CO7 0.0004577 0.48894 36.3881
238 5H81 NAP 0.00000345 0.62525 36.8984
239 1YB5 NAP 0.0000158 0.54612 38.4615
240 1YKF NAP 0.000002928 0.59401 42.6136
241 3GFB NAD 0.0000001809 0.65932 44
Pocket No.: 2; Query (leader) PDB : 2JHF; 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: 2jhf.bio1) has 191 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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