Receptor
PDB id Resolution Class Description Source Keywords
5MTP 2 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF M. TUBERCULOSIS INHA INHIBITED BY PT514 MYCOBACTERIUM TUBERCULOSIS CDC1551 BACTERIAL ENOYL-ACP REDUCTASE DIPHENYLETHER RESIDENCE TIMEOXIDOREDUCTASE
Ref.: EVALUATING THE CONTRIBUTION OF TRANSITION-STATE DESTABILIZATION TO CHANGES IN THE RESIDENCE TIME OF TRIAZOLE-BASED INHA INHIBITORS. J. AM. CHEM. SOC. V. 139 3417 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA F:303;
H:303;
D:303;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
22.99 Na [Na+]
NAD H:301;
F:301;
B:301;
C:301;
A:301;
D:301;
E:301;
G:301;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
53K F:302;
G:302;
B:302;
E:302;
D:302;
C:302;
H:302;
A:302;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 Ki = 610 nM
357.405 C22 H19 N3 O2 Cc1cc...
CL A:303;
C:303;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OHU 1.6 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS INHA IN COMP INHIBITOR PT92 MYCOBACTERIUM TUBERCULOSIS CATALYSIS INHIBITION SLOW-ONSET INHIBITION INDUCED-FIT CONFORMATIONAL CHANGE SIMULATION BINDING PATHWAY BINDINGOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: A STRUCTURAL AND ENERGETIC MODEL FOR THE SLOW-ONSET INHIBITION OF THE MYCOBACTERIUM TUBERCULOSIS ENOYL-REDUCTASE INHA. ACS CHEM.BIOL. V. 9 986 2014
Members (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
3 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
5 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
6 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
7 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
9 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
10 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
11 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
13 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
14 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
15 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
17 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
19 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
20 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
21 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
22 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
24 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
25 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
26 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
27 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
28 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
29 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
30 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
31 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
32 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
33 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
34 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
35 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
36 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
37 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
42 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
43 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
44 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 4TRO Ki = 0.75 nM NAD ZID n/a n/a
46 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
48 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
49 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
50 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
51 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
52 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
53 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
54 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
55 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
56 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
57 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
3 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
5 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
6 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
7 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
9 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
10 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
11 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
13 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
14 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
15 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
17 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
19 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
20 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
21 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
22 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
24 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
25 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
26 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
27 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
28 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
29 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
30 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
31 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
32 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
33 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
34 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
35 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
36 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
37 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
42 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
43 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
44 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 4TRO Ki = 0.75 nM NAD ZID n/a n/a
46 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
48 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
49 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
50 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
51 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
52 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
53 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
54 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
55 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
56 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
57 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 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: 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: 53K; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 53K 1 1
2 XTV 0.450549 0.886792
3 XT0 0.43617 0.854545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OHU; Ligand: NAD; Similar sites found: 159
This union binding pocket(no: 1) in the query (biounit: 4ohu.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BVE PH5 0.0176 0.44397 None
2 1Z6Z NAP 0.0000001895 0.44058 1.06383
3 1LPD ADE 0.02252 0.43053 1.1811
4 4XNV BUR 0.02808 0.4311 1.38408
5 2PV7 NAD 0.01234 0.40551 1.38408
6 4K28 NAD 0.01443 0.40723 1.85874
7 2Q46 NAP 0.00002724 0.51377 1.97628
8 1Q8S MAN MMA 0.02513 0.43858 1.98413
9 3A4V PYR 0.000009041 0.50713 2.07612
10 3A4V NAD 0.000009041 0.50713 2.07612
11 4DPL NAP 0.009273 0.40622 2.07612
12 2PNC CLU 0.03607 0.42726 2.42215
13 1CER NAD 0.006971 0.41851 2.42215
14 1F6D UDP 0.04307 0.41515 2.42215
15 3TLJ SAH 0.02524 0.40359 2.42215
16 1U59 STU 0.02745 0.41267 2.43902
17 2C29 NAP 0.0001659 0.44205 2.76817
18 2C29 DQH 0.0002525 0.43583 2.76817
19 1HYH NAD 0.01025 0.40229 2.76817
20 5IN4 6CK 0.0001728 0.46306 3.11419
21 5IN4 NAP 0.0001787 0.46292 3.11419
22 5IN4 GDP 0.0001901 0.46087 3.11419
23 1M2W NAD 0.0146 0.41198 3.11419
24 2I3G NAP 0.00255 0.42672 3.125
25 2EXX NAP 0.007687 0.40109 3.46021
26 5JAQ NAI 0.0001049 0.40049 3.46021
27 2BD0 NAP 0.00000001739 0.47178 3.68852
28 5V4R MGT 0.02854 0.43537 3.7037
29 1EQ2 NAP 0.0001085 0.48535 3.80623
30 1EK6 NAI 0.000011 0.45093 3.80623
31 1EK6 UPG 0.00006103 0.43222 3.80623
32 5H81 NAP 0.01507 0.41397 3.80623
33 4XDY NAI 0.01567 0.40334 3.80623
34 1E3W NAD 0.00000001142 0.64814 3.83142
35 1E6W NAD 0.00000001185 0.64749 3.84615
36 1HDO NAP 0.00002067 0.50031 3.8835
37 1OC2 NAD 0.0002394 0.41452 4.15225
38 1OC2 TDX 0.0002394 0.41452 4.15225
39 1N5D NDP 0.0000001293 0.44968 4.16667
40 1XG5 NAP 0.0000001162 0.45063 4.30108
41 1WMA AB3 0.0000009294 0.4631 4.34783
42 1WMA NDP 0.0000009294 0.4631 4.34783
43 4J7U NAP 0.0000004891 0.46802 4.51389
44 4J7U YTZ 0.0000004891 0.46802 4.51389
45 5GT9 NAP 0.000001655 0.42571 4.56274
46 4NBT NAD 0.000000003982 0.67315 5
47 2YY7 NAD 0.000004499 0.41095 5.12821
48 4ZRN NAD 0.00001186 0.50962 5.19031
49 4ZRN UPG 0.00005802 0.44569 5.19031
50 4OSP NAP 0.0000001753 0.43763 5.32319
51 2VDF OCT 0.0443 0.44256 5.92885
52 3LU1 NAD 0.00001158 0.52512 6.22837
53 1N7G GDR 0.00001474 0.45063 6.22837
54 2ZWA SAH 0.0105 0.42121 6.22837
55 1N7G NDP 0.0004779 0.4148 6.22837
56 1ZBQ NAD 0.000003228 0.53938 6.57439
57 1KEW TYD 0.00008445 0.42027 6.57439
58 3V1Y NAD 0.006795 0.41899 6.57439
59 1KEW NAD 0.0001802 0.41211 6.57439
60 2FR1 NDP 0.00001035 0.51928 6.92042
61 4RDH AMP 0.04159 0.40644 6.94444
62 5LX9 OLB 0.04003 0.41032 7.04225
63 3KP6 SAL 0.02142 0.44378 7.28477
64 5XVQ SAH 0.02672 0.40002 7.39437
65 3AY6 NAI 0.00000006825 0.58225 7.43494
66 3AY6 BGC 0.000001041 0.49876 7.43494
67 3MJE NDP 0.000002443 0.41435 7.61246
68 4J1Q NDP 0.000004582 0.40044 7.95848
69 1RPN NDP 0.00002549 0.49025 8.0597
70 1GEE NAD 0.00000005405 0.62052 8.42912
71 1NYT NAP 0.02042 0.4006 8.48709
72 4EUE NAI 0.000008701 0.41074 8.99654
73 4Y8D 49J 0.04128 0.42359 9.28571
74 2PZM NAD 0.00005896 0.41318 9.34256
75 2PZM UDP 0.00005896 0.41318 9.34256
76 3WMX NAD 0.00001104 0.53868 9.68858
77 1E5Q NDP 0.0004582 0.46282 10.0346
78 3ORF NAD 0.0002468 0.47399 10.757
79 5JJR SAH 0.01957 0.41699 11.0727
80 2C5A GDC 0.00002159 0.45011 11.4187
81 2C5A NAD 0.00002159 0.45011 11.4187
82 3O26 NDP 0.00000000251 0.48157 11.5756
83 3SJU NDP 0.000000009219 0.6461 12.1864
84 4HXY NDP 0.0000008468 0.42785 12.4567
85 1H5Q NAP 0.00000004068 0.62011 12.8302
86 1U7T NAD 0.00000005408 0.63182 13.41
87 1U7T TDT 0.00000003372 0.57621 13.41
88 1GZ6 NAI 0.000008163 0.5273 13.4948
89 2Q1W NAD 0.00001814 0.506 13.4948
90 2PSM BAM 0.0003119 0.43282 14.1026
91 5L4S 6KX 0.000000123 0.47125 15.2249
92 5L4S NAP 0.000000123 0.47125 15.2249
93 2DKN NAI 0.00000001414 0.45979 15.2941
94 1W73 NAP 0.000000541 0.606 15.917
95 1W8D NAP 0.0000004784 0.4123 15.917
96 1MXH NAP 0.00002134 0.41418 15.942
97 1MXH DHF 0.00002432 0.41267 15.942
98 3VZS NAP 0.000001082 0.51345 15.9533
99 3VZS CAA 0.000009451 0.4347 15.9533
100 4NBW NAD 0.0000002287 0.43127 16.3424
101 1W6U NAP 0.0000002593 0.41856 16.609
102 1GEG NAD 0.000000013 0.64584 17.1875
103 3H4V DVP 0.00003814 0.41577 19.0972
104 3H4V NAP 0.00003584 0.41511 19.0972
105 3RJ5 NAD 0.00000001817 0.59886 20.8661
106 2CFC NAD 0.00000002079 0.45727 22.8
107 1AE1 NAP 0.00000003652 0.46913 24.5421
108 1PR9 NAP 0.00000002385 0.47151 24.9135
109 4K26 NDP 0.000000174 0.59466 26.087
110 4K26 SFF 0.0000004129 0.54551 26.087
111 2JAH NDP 0.00000024 0.58904 26.3158
112 1FK8 NAD 0.000002226 0.4037 27.6265
113 3D3W NAP 0.00000007052 0.46201 27.8689
114 2JAP NDP 0.00000008969 0.60627 27.9352
115 5EPO NAP 0.0000006843 0.42699 28.626
116 3WXB NDP 0.00000002105 0.63164 29.0657
117 2ZAT NAP 0.00000005138 0.4533 30
118 1XSE NDP 0.0000001228 0.47963 31.1419
119 4O0L NDP 0.00000005657 0.61434 31.6364
120 3A28 NAD 0.00000002012 0.63808 32.5581
121 1XKQ NDP 0.0000004855 0.44265 32.8571
122 3CH6 311 0.0000007106 0.49541 33.5664
123 3CH6 NAP 0.0000007106 0.49541 33.5664
124 4YAG NAI 0.000002704 0.44873 33.91
125 4FC7 NAP 0.0000001944 0.47866 35.2941
126 4FC7 COA 0.0000001944 0.47866 35.2941
127 5ITV NAI 0.00000006631 0.45338 35.2941
128 4FN4 NAD 0.000000132 0.44484 35.4331
129 1IY8 NAD 0.00000003301 0.46068 35.5805
130 2WD7 NAP 0.000003876 0.40574 37.0242
131 4QED NAP 0.0000007615 0.42768 38.3064
132 1YXM ADE 0.00075 0.5316 38.7543
133 2B4Q NAP 0.0000001927 0.44141 39.4928
134 4CQM NAP 0.00000001804 0.64001 39.7541
135 3QWI CUE 0.0000002407 0.47363 41.4815
136 3QWI NAP 0.0000000783 0.45584 41.4815
137 1VL8 NAP 0.00000003105 0.61427 42.3221
138 3JQG NAP 0.000003843 0.55365 43.2526
139 3JQF NAP 0.000005185 0.40677 43.2526
140 3JQB NAP 0.000003505 0.55534 43.4028
141 5JCJ NAP 0.000003999 0.5484 43.4028
142 4CM8 NAP 0.000004192 0.54755 43.4028
143 4CMI NAP 0.000004636 0.54573 43.4028
144 4CM4 NAP 0.000004671 0.54559 43.4028
145 3JQ8 NAP 0.00000502 0.53998 43.4028
146 3JQ7 NAP 0.00001034 0.53551 43.4028
147 3BMN NAP 0.000007563 0.5327 43.4028
148 3BMQ NAP 0.000003657 0.40954 43.4028
149 5JDI NAP 0.000003083 0.40858 43.4028
150 4CM9 NAP 0.000005104 0.40631 43.4028
151 4CLR NAP 0.000004022 0.40612 43.4028
152 5JDC NAP 0.000004105 0.4061 43.4028
153 3BMO NAP 0.000003838 0.40582 43.4028
154 3JQA NAP 0.000002971 0.40512 43.4028
155 5K6A NAP 0.000006479 0.40437 43.4028
156 3JQ9 NAP 0.000006364 0.4043 43.4028
157 4CLO NAP 0.00000373 0.40282 43.4028
158 1Q7B NAP 0.0000007 0.575 44.6721
159 2AG5 NAD 0.0000000525 0.4548 45.5285
Pocket No.: 2; Query (leader) PDB : 4OHU; 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: 4ohu.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OHU; Ligand: 2TK; Similar sites found: 159
This union binding pocket(no: 3) in the query (biounit: 4ohu.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BVE PH5 0.0176 0.44397 None
2 1Z6Z NAP 0.0000001895 0.44058 1.06383
3 1LPD ADE 0.02252 0.43053 1.1811
4 4XNV BUR 0.02808 0.4311 1.38408
5 2PV7 NAD 0.01234 0.40551 1.38408
6 4K28 NAD 0.01443 0.40723 1.85874
7 2Q46 NAP 0.00002724 0.51377 1.97628
8 1Q8S MAN MMA 0.02513 0.43858 1.98413
9 3A4V PYR 0.000009041 0.50713 2.07612
10 3A4V NAD 0.000009041 0.50713 2.07612
11 4DPL NAP 0.009273 0.40622 2.07612
12 2PNC CLU 0.03607 0.42726 2.42215
13 1CER NAD 0.006971 0.41851 2.42215
14 1F6D UDP 0.04307 0.41515 2.42215
15 3TLJ SAH 0.02524 0.40359 2.42215
16 1U59 STU 0.02745 0.41267 2.43902
17 2C29 NAP 0.0001659 0.44205 2.76817
18 2C29 DQH 0.0002525 0.43583 2.76817
19 1HYH NAD 0.01025 0.40229 2.76817
20 5IN4 6CK 0.0001728 0.46306 3.11419
21 5IN4 NAP 0.0001787 0.46292 3.11419
22 5IN4 GDP 0.0001901 0.46087 3.11419
23 1M2W NAD 0.0146 0.41198 3.11419
24 2I3G NAP 0.00255 0.42672 3.125
25 2EXX NAP 0.007687 0.40109 3.46021
26 5JAQ NAI 0.0001049 0.40049 3.46021
27 2BD0 NAP 0.00000001739 0.47178 3.68852
28 5V4R MGT 0.02854 0.43537 3.7037
29 1EQ2 NAP 0.0001085 0.48535 3.80623
30 1EK6 NAI 0.000011 0.45093 3.80623
31 1EK6 UPG 0.00006103 0.43222 3.80623
32 5H81 NAP 0.01507 0.41397 3.80623
33 4XDY NAI 0.01567 0.40334 3.80623
34 1E3W NAD 0.00000001142 0.64814 3.83142
35 1E6W NAD 0.00000001185 0.64749 3.84615
36 1HDO NAP 0.00002067 0.50031 3.8835
37 1OC2 NAD 0.0002394 0.41452 4.15225
38 1OC2 TDX 0.0002394 0.41452 4.15225
39 1N5D NDP 0.0000001293 0.44968 4.16667
40 1XG5 NAP 0.0000001162 0.45063 4.30108
41 1WMA AB3 0.0000009294 0.4631 4.34783
42 1WMA NDP 0.0000009294 0.4631 4.34783
43 4J7U NAP 0.0000004891 0.46802 4.51389
44 4J7U YTZ 0.0000004891 0.46802 4.51389
45 5GT9 NAP 0.000001655 0.42571 4.56274
46 4NBT NAD 0.000000003982 0.67315 5
47 2YY7 NAD 0.000004499 0.41095 5.12821
48 4ZRN NAD 0.00001186 0.50962 5.19031
49 4ZRN UPG 0.00005802 0.44569 5.19031
50 4OSP NAP 0.0000001753 0.43763 5.32319
51 2VDF OCT 0.0443 0.44256 5.92885
52 3LU1 NAD 0.00001158 0.52512 6.22837
53 1N7G GDR 0.00001474 0.45063 6.22837
54 2ZWA SAH 0.0105 0.42121 6.22837
55 1N7G NDP 0.0004779 0.4148 6.22837
56 1ZBQ NAD 0.000003228 0.53938 6.57439
57 1KEW TYD 0.00008445 0.42027 6.57439
58 3V1Y NAD 0.006795 0.41899 6.57439
59 1KEW NAD 0.0001802 0.41211 6.57439
60 2FR1 NDP 0.00001035 0.51928 6.92042
61 4RDH AMP 0.04159 0.40644 6.94444
62 5LX9 OLB 0.04003 0.41032 7.04225
63 3KP6 SAL 0.02142 0.44378 7.28477
64 5XVQ SAH 0.02672 0.40002 7.39437
65 3AY6 NAI 0.00000006825 0.58225 7.43494
66 3AY6 BGC 0.000001041 0.49876 7.43494
67 3MJE NDP 0.000002443 0.41435 7.61246
68 4J1Q NDP 0.000004582 0.40044 7.95848
69 1RPN NDP 0.00002549 0.49025 8.0597
70 1GEE NAD 0.00000005405 0.62052 8.42912
71 1NYT NAP 0.02042 0.4006 8.48709
72 4EUE NAI 0.000008701 0.41074 8.99654
73 4Y8D 49J 0.04128 0.42359 9.28571
74 2PZM NAD 0.00005896 0.41318 9.34256
75 2PZM UDP 0.00005896 0.41318 9.34256
76 3WMX NAD 0.00001104 0.53868 9.68858
77 1E5Q NDP 0.0004582 0.46282 10.0346
78 3ORF NAD 0.0002468 0.47399 10.757
79 5JJR SAH 0.01957 0.41699 11.0727
80 2C5A GDC 0.00002159 0.45011 11.4187
81 2C5A NAD 0.00002159 0.45011 11.4187
82 3O26 NDP 0.00000000251 0.48157 11.5756
83 3SJU NDP 0.000000009219 0.6461 12.1864
84 4HXY NDP 0.0000008468 0.42785 12.4567
85 1H5Q NAP 0.00000004068 0.62011 12.8302
86 1U7T NAD 0.00000005408 0.63182 13.41
87 1U7T TDT 0.00000003372 0.57621 13.41
88 1GZ6 NAI 0.000008163 0.5273 13.4948
89 2Q1W NAD 0.00001814 0.506 13.4948
90 2PSM BAM 0.0003119 0.43282 14.1026
91 5L4S 6KX 0.000000123 0.47125 15.2249
92 5L4S NAP 0.000000123 0.47125 15.2249
93 2DKN NAI 0.00000001414 0.45979 15.2941
94 1W73 NAP 0.000000541 0.606 15.917
95 1W8D NAP 0.0000004784 0.4123 15.917
96 1MXH NAP 0.00002134 0.41418 15.942
97 1MXH DHF 0.00002432 0.41267 15.942
98 3VZS NAP 0.000001082 0.51345 15.9533
99 3VZS CAA 0.000009451 0.4347 15.9533
100 4NBW NAD 0.0000002287 0.43127 16.3424
101 1W6U NAP 0.0000002593 0.41856 16.609
102 1GEG NAD 0.000000013 0.64584 17.1875
103 3H4V DVP 0.00003814 0.41577 19.0972
104 3H4V NAP 0.00003584 0.41511 19.0972
105 3RJ5 NAD 0.00000001817 0.59886 20.8661
106 2CFC NAD 0.00000002079 0.45727 22.8
107 1AE1 NAP 0.00000003652 0.46913 24.5421
108 1PR9 NAP 0.00000002385 0.47151 24.9135
109 4K26 NDP 0.000000174 0.59466 26.087
110 4K26 SFF 0.0000004129 0.54551 26.087
111 2JAH NDP 0.00000024 0.58904 26.3158
112 1FK8 NAD 0.000002226 0.4037 27.6265
113 3D3W NAP 0.00000007052 0.46201 27.8689
114 2JAP NDP 0.00000008969 0.60627 27.9352
115 5EPO NAP 0.0000006843 0.42699 28.626
116 3WXB NDP 0.00000002105 0.63164 29.0657
117 2ZAT NAP 0.00000005138 0.4533 30
118 1XSE NDP 0.0000001228 0.47963 31.1419
119 4O0L NDP 0.00000005657 0.61434 31.6364
120 3A28 NAD 0.00000002012 0.63808 32.5581
121 1XKQ NDP 0.0000004855 0.44265 32.8571
122 3CH6 311 0.0000007106 0.49541 33.5664
123 3CH6 NAP 0.0000007106 0.49541 33.5664
124 4YAG NAI 0.000002704 0.44873 33.91
125 4FC7 NAP 0.0000001944 0.47866 35.2941
126 4FC7 COA 0.0000001944 0.47866 35.2941
127 5ITV NAI 0.00000006631 0.45338 35.2941
128 4FN4 NAD 0.000000132 0.44484 35.4331
129 1IY8 NAD 0.00000003301 0.46068 35.5805
130 2WD7 NAP 0.000003876 0.40574 37.0242
131 4QED NAP 0.0000007615 0.42768 38.3064
132 1YXM ADE 0.00075 0.5316 38.7543
133 2B4Q NAP 0.0000001927 0.44141 39.4928
134 4CQM NAP 0.00000001804 0.64001 39.7541
135 3QWI CUE 0.0000002407 0.47363 41.4815
136 3QWI NAP 0.0000000783 0.45584 41.4815
137 1VL8 NAP 0.00000003105 0.61427 42.3221
138 3JQG NAP 0.000003843 0.55365 43.2526
139 3JQF NAP 0.000005185 0.40677 43.2526
140 3JQB NAP 0.000003505 0.55534 43.4028
141 5JCJ NAP 0.000003999 0.5484 43.4028
142 4CM8 NAP 0.000004192 0.54755 43.4028
143 4CMI NAP 0.000004636 0.54573 43.4028
144 4CM4 NAP 0.000004671 0.54559 43.4028
145 3JQ8 NAP 0.00000502 0.53998 43.4028
146 3JQ7 NAP 0.00001034 0.53551 43.4028
147 3BMN NAP 0.000007563 0.5327 43.4028
148 3BMQ NAP 0.000003657 0.40954 43.4028
149 5JDI NAP 0.000003083 0.40858 43.4028
150 4CM9 NAP 0.000005104 0.40631 43.4028
151 4CLR NAP 0.000004022 0.40612 43.4028
152 5JDC NAP 0.000004105 0.4061 43.4028
153 3BMO NAP 0.000003838 0.40582 43.4028
154 3JQA NAP 0.000002971 0.40512 43.4028
155 5K6A NAP 0.000006479 0.40437 43.4028
156 3JQ9 NAP 0.000006364 0.4043 43.4028
157 4CLO NAP 0.00000373 0.40282 43.4028
158 1Q7B NAP 0.0000007 0.575 44.6721
159 2AG5 NAD 0.0000000525 0.4548 45.5285
Pocket No.: 4; Query (leader) PDB : 4OHU; Ligand: 2TK; 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: 4ohu.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4OHU; 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: 4ohu.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4OHU; Ligand: 2TK; 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: 4ohu.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4OHU; Ligand: NAD; 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: 4ohu.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4OHU; Ligand: 2TK; 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: 4ohu.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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