Receptor
PDB id Resolution Class Description Source Keywords
1P1R 1.57 Å EC: 1.1.1.1 HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED WITH NADH AND R- N-1-METHYLHEXYLFORMAMIDE EQUUS CABALLUS PUCKERED REDUCED NICOTINAMIDE RING MICHAELIS COMPLEX ANALOGUE FORMAMIDE OXIDOREDUCTASE
Ref.: FORMAMIDES MIMIC ALDEHYDES AND INHIBIT LIVER ALCOHOL DEHYDROGENASES AND ETHANOL METABOLISM J.BIOL.CHEM. V. 278 36699 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD B:2001;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NAI A:377;
B:377;
C:377;
D:377;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
NMH A:378;
B:378;
C:378;
D:378;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 15 uM
143.227 C8 H17 N O CCCCC...
ZN A:375;
A:376;
B:375;
B:376;
C:375;
C:376;
D:375;
D:376;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
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: NAI; Similar ligands found: 249
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 6V0 0.649123 0.986842
9 TXE 0.62931 0.948052
10 BA3 0.628866 0.933333
11 AP5 0.622449 0.933333
12 B4P 0.622449 0.933333
13 TXD 0.62069 0.923077
14 APR 0.613861 0.907895
15 AR6 0.613861 0.907895
16 EAD 0.609375 0.961538
17 AGS 0.607843 0.8625
18 SAP 0.607843 0.8625
19 ADP 0.606061 0.907895
20 ATP 0.60396 0.907895
21 50T 0.60396 0.871795
22 AN2 0.6 0.896104
23 A22 0.598131 0.921053
24 5FA 0.598039 0.907895
25 AQP 0.598039 0.907895
26 CA0 0.594059 0.909091
27 M33 0.594059 0.896104
28 AD9 0.592233 0.884615
29 NAJ PZO 0.592 0.935897
30 P1H 0.590909 0.9375
31 ACP 0.588235 0.884615
32 A1R 0.587156 0.851852
33 4AD 0.587156 0.886076
34 PRX 0.582524 0.8375
35 ANP 0.580952 0.884615
36 3OD 0.580357 0.909091
37 SRP 0.579439 0.873418
38 ADX 0.578431 0.821429
39 OAD 0.576577 0.909091
40 5AL 0.575472 0.896104
41 ADJ 0.569106 0.890244
42 UP5 0.566667 0.960526
43 ACQ 0.566038 0.884615
44 AMP 0.561224 0.881579
45 A 0.561224 0.881579
46 ATF 0.555556 0.873418
47 8QN 0.54955 0.896104
48 25L 0.547826 0.921053
49 4TC 0.544715 0.935897
50 ADQ 0.544643 0.909091
51 PAJ 0.544643 0.853659
52 AMO 0.544643 0.897436
53 ABM 0.544554 0.858974
54 NPW 0.544 0.949367
55 WAQ 0.54386 0.851852
56 PR8 0.54386 0.821429
57 LAD 0.54386 0.831325
58 DG1 0.541353 0.986842
59 1DG 0.541353 0.986842
60 00A 0.539823 0.875
61 NZQ 0.539683 0.974026
62 1ZZ 0.53913 0.811765
63 BIS 0.53913 0.851852
64 APC 0.537736 0.873418
65 OMR 0.536585 0.823529
66 5SV 0.535714 0.797619
67 OOB 0.535714 0.921053
68 25A 0.535714 0.907895
69 3UK 0.535088 0.909091
70 AMP MG 0.534653 0.835443
71 AP2 0.533981 0.873418
72 A12 0.533981 0.873418
73 NXX 0.528455 0.922078
74 DND 0.528455 0.922078
75 CNA 0.527559 0.922078
76 AHX 0.526316 0.864198
77 DLL 0.526316 0.921053
78 FYA 0.525862 0.871795
79 NB8 0.525862 0.864198
80 ME8 0.525862 0.811765
81 PTJ 0.525862 0.841463
82 YAP 0.525424 0.886076
83 SRA 0.524752 0.8375
84 SON 0.52381 0.873418
85 TAT 0.522936 0.873418
86 VO4 ADP 0.522523 0.871795
87 ADP VO4 0.522523 0.871795
88 48N 0.520325 0.864198
89 YLP 0.520325 0.793103
90 YLB 0.52 0.793103
91 AU1 0.518868 0.884615
92 ADP MG 0.518868 0.848101
93 ADP PO3 0.518519 0.881579
94 9SN 0.516949 0.864198
95 BEF ADP 0.514019 0.82716
96 ADP BEF 0.514019 0.82716
97 ATP MG 0.513761 0.848101
98 TXA 0.512821 0.897436
99 FA5 0.512605 0.897436
100 GAP 0.509091 0.860759
101 4UU 0.508197 0.960526
102 YLC 0.507937 0.833333
103 T5A 0.507812 0.925926
104 RBY 0.504587 0.873418
105 ADV 0.504587 0.873418
106 4UW 0.504 0.924051
107 TXP 0.503876 0.911392
108 DAL AMP 0.5 0.871795
109 ALF ADP 0.5 0.817073
110 G3A 0.5 0.8875
111 TYM 0.5 0.897436
112 ADP ALF 0.5 0.817073
113 LAQ 0.5 0.811765
114 COD 0.496183 0.786517
115 YLA 0.496124 0.813953
116 139 0.496124 0.9125
117 AFH 0.495935 0.853659
118 G5P 0.495935 0.8875
119 XAH 0.495868 0.811765
120 ANP MG 0.495575 0.839506
121 BT5 0.492424 0.784091
122 AYB 0.492308 0.784091
123 A4P 0.492188 0.880952
124 GTA 0.491935 0.855422
125 4UV 0.491803 0.960526
126 A2R 0.491228 0.896104
127 MAP 0.486957 0.8625
128 XNP 0.484848 0.936709
129 NAD 0.484848 0.921053
130 UPA 0.484375 0.948052
131 7MD 0.483871 0.833333
132 MYR AMP 0.483333 0.790698
133 NA7 0.483051 0.873418
134 YLY 0.477941 0.784091
135 ATR 0.477477 0.881579
136 LA8 ALF 3PG 0.476562 0.809524
137 ALF ADP 3PG 0.476562 0.809524
138 AOC 0.47619 0.792208
139 ATP A A A 0.47541 0.894737
140 BTX 0.473684 0.793103
141 5AS 0.472222 0.736264
142 TYR AMP 0.471545 0.873418
143 NAQ 0.471014 0.864198
144 ADP BMA 0.470588 0.884615
145 N0B 0.467626 0.835294
146 A A 0.466667 0.883117
147 A3D 0.466667 0.909091
148 NJP 0.466165 0.910256
149 IOT 0.465649 0.784091
150 AF3 ADP 3PG 0.465116 0.809524
151 PAP 0.464286 0.894737
152 NAE 0.463768 0.886076
153 7MC 0.461538 0.813953
154 DZD 0.459259 0.876543
155 ZID 0.457143 0.909091
156 TAD 0.456693 0.853659
157 2A5 0.455357 0.8375
158 62F 0.453947 0.833333
159 AHZ 0.453125 0.790698
160 FB0 0.452055 0.76087
161 JB6 0.45082 0.851852
162 ITT 0.45045 0.857143
163 7D4 0.45045 0.825
164 LPA AMP 0.449612 0.790698
165 G5A 0.447368 0.755556
166 M24 0.446043 0.843373
167 AVV 0.445378 0.841463
168 NAD IBO 0.444444 0.8625
169 NDC 0.442177 0.864198
170 ARG AMP 0.44186 0.781609
171 NSS 0.441667 0.775281
172 4TA 0.441176 0.890244
173 VMS 0.440678 0.764045
174 54H 0.440678 0.764045
175 7D3 0.440367 0.825
176 5CD 0.44 0.753247
177 PPS 0.439655 0.8
178 RAB 0.438776 0.789474
179 ADN 0.438776 0.789474
180 XYA 0.438776 0.789474
181 NDE 0.438356 0.897436
182 AR6 AR6 0.4375 0.883117
183 TSB 0.436975 0.793103
184 53H 0.436975 0.755556
185 DTA 0.436893 0.759494
186 A3P 0.436364 0.881579
187 A2P 0.436364 0.868421
188 A5A 0.435897 0.781609
189 FNK 0.435065 0.840909
190 ODP 0.433824 0.924051
191 SFG 0.433628 0.725
192 Z5A 0.433566 0.858824
193 6FA 0.433333 0.835294
194 SSA 0.432203 0.775281
195 J7C 0.431193 0.702381
196 DTP 0.431034 0.825
197 P5A 0.430894 0.723404
198 5N5 0.43 0.766234
199 DSZ 0.429752 0.775281
200 LSS 0.429752 0.73913
201 NAJ PYZ 0.429577 0.843373
202 52H 0.428571 0.755556
203 SFD 0.427632 0.731959
204 6AD 0.42735 0.831325
205 EP4 0.427184 0.707317
206 FDA 0.426667 0.870588
207 ARU 0.42623 0.788235
208 NVA LMS 0.42623 0.73913
209 6RE 0.425926 0.694118
210 A4D 0.425743 0.766234
211 5CA 0.425 0.775281
212 3DH 0.424528 0.725
213 AV2 0.423729 0.835443
214 LEU LMS 0.422764 0.73913
215 AMP DBH 0.421875 0.860759
216 DAT 0.421053 0.825
217 5X8 0.421053 0.7375
218 GSU 0.419355 0.755556
219 MTA 0.419048 0.725
220 3AT 0.418803 0.883117
221 DCA 0.41844 0.777778
222 ETB 0.41844 0.786517
223 FAS 0.418301 0.845238
224 FAD 0.418301 0.845238
225 A3N 0.418182 0.759494
226 F2N 0.417178 0.850575
227 7D5 0.415094 0.8
228 A U 0.414815 0.910256
229 YSA 0.414062 0.775281
230 NAD BBN 0.412903 0.835294
231 0T1 0.412587 0.777778
232 2AM 0.411215 0.857143
233 M2T 0.409524 0.690476
234 KAA 0.408 0.731183
235 7C5 0.407692 0.790123
236 3AM 0.407407 0.844156
237 AMP NAD 0.406897 0.873418
238 NAP 0.406897 0.909091
239 PUA 0.405594 0.9
240 FAY 0.405063 0.855422
241 P5F 0.404908 0.83908
242 EEM 0.403361 0.670455
243 COA 0.402778 0.777778
244 RFL 0.402516 0.816092
245 GJV 0.401786 0.686047
246 SA8 0.401709 0.686047
247 U A C C 0.401408 0.898734
248 G A A A 0.4 0.841463
249 WSA 0.4 0.784091
Ligand no: 2; Ligand: NMH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NMH 1 1
2 NWH 1 1
3 FXY 0.8 0.956522
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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