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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 (65)
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 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
10 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
11 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
12 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
13 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
15 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
16 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
17 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
19 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
20 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
22 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
23 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
24 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
25 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
27 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
28 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
29 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
30 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
31 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
32 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
33 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
34 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
35 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
36 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
37 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
38 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
39 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
40 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
41 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
42 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
43 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
44 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
49 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
51 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 4TRO Ki = 0.75 nM NAD ZID n/a n/a
53 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
55 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
56 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
57 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
58 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
59 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
61 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
62 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
63 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
64 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
65 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (65)
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 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
10 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
11 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
12 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
13 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
15 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
16 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
17 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
19 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
20 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
22 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
23 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
24 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
25 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
27 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
28 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
29 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
30 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
31 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
32 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
33 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
34 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
35 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
36 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
37 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
38 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
39 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
40 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
41 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
42 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
43 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
44 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
49 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
51 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 4TRO Ki = 0.75 nM NAD ZID n/a n/a
53 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
55 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
56 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
57 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
58 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
59 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
61 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
62 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
63 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
64 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
65 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (143)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
19 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
21 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
23 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
24 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
25 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
26 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
27 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
29 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
30 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
31 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
32 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
33 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
34 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
35 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
36 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
37 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
39 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
41 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
43 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
44 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
45 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
48 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
49 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
50 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
51 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
53 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
54 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
55 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
57 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
58 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
61 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
62 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
63 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
65 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
66 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
67 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
68 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
69 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
70 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
71 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
72 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
73 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
74 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
75 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
78 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
79 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
80 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
81 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
82 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
87 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
88 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
89 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 4TRO Ki = 0.75 nM NAD ZID n/a n/a
91 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
92 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
93 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
94 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
95 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
96 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
97 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
98 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
99 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
100 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
101 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
102 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
103 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
105 1CWU - NAD TDB n/a n/a
106 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
114 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
115 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
117 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
118 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
119 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
121 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
122 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
123 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
124 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
125 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
126 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
127 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
128 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
129 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
130 5CG1 - NAD BBN n/a n/a
131 5CG2 - NAD CJ3 n/a n/a
132 5OVL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
134 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
135 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
136 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
139 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
140 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
141 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
142 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
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 with APoc: 555
This union binding pocket(no: 1) in the query (biounit: 4ohu.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 2BVE PH5 None
3 3KO0 TFP None
4 2GBB CIT None
5 4XUB 43D None
6 1L6O SER LEU LYS LEU MET THR THR VAL None
7 2QLX RM4 None
8 4YDX TCE None
9 1PL6 572 1.03806
10 1PL6 NAD 1.03806
11 1Z6Z NAP 1.06383
12 1LPD ADE 1.1811
13 4XNV BUR 1.38408
14 1E7S NAP 1.38408
15 2PV7 NAD 1.38408
16 4E13 NAD 1.41343
17 3LE7 ADE 1.53257
18 2PK3 A2R 1.7301
19 6HL7 CP 1.7301
20 5MLR GRQ 1.7301
21 2P41 SAH 1.7301
22 5MLR NAP 1.7301
23 5FI3 NAP 1.7301
24 2JHP SAH 1.7301
25 2WA2 SAM 1.81159
26 3EVG SAH 1.81818
27 1J1R ADE 1.91571
28 2Q46 NAP 1.97628
29 1Q8S MAN MMA 1.98413
30 2PHX MAN MAN 1.98413
31 3A4V PYR 2.07612
32 3A4V NAD 2.07612
33 2RIO ADP 2.07612
34 4DPL NAP 2.07612
35 2GZ3 NAP 2.07612
36 5U5G NAP 2.07612
37 1NVT NAP 2.09059
38 5NM7 GLY 2.25564
39 2AG8 NAP 2.28137
40 1OAA OAA 2.3166
41 6BR8 6OU 2.38095
42 3KO8 NAD 2.42215
43 3ABI NAD 2.42215
44 2OOR NAD 2.42215
45 4LOC BTN 2.42215
46 1F8G NAD 2.42215
47 2PNC CLU 2.42215
48 3O7W SAM 2.42215
49 1F6D UDP 2.42215
50 5DF1 58X 2.42215
51 5DF1 NAP 2.42215
52 3OJO NAD 2.42215
53 1CER NAD 2.42215
54 3TLJ SAH 2.42215
55 1PZG A3D 2.42215
56 1EZ4 NAD 2.42215
57 1U59 STU 2.43902
58 2DC1 NAD 2.54237
59 2HK9 ATR 2.54545
60 2HK9 NAP 2.54545
61 2BHW NEX 2.58621
62 5MSO NAP 2.76817
63 3L9W AMP 2.76817
64 3FSY SCA 2.76817
65 2C29 NAP 2.76817
66 4XB2 NDP 2.76817
67 2C29 DQH 2.76817
68 5VRH PLM 2.76817
69 6C4T NA7 2.76817
70 1YJQ NAP 2.76817
71 1I2B NAD 2.76817
72 1I2B USQ 2.76817
73 1I2B UPG 2.76817
74 6CEP NAD 2.76817
75 2PYW SR1 2.76817
76 5MPT SAH 2.76817
77 6CEP OXM 2.76817
78 4XB2 HSE 2.76817
79 1SC6 NAD 2.76817
80 6BQ6 TER 2.76817
81 1WDK NAD 2.76817
82 5KKA 6V0 2.76817
83 1DSS NAD 2.76817
84 1HYH NAD 2.76817
85 1EBF NAD 2.76817
86 2JB2 FAD 2.76817
87 1RM4 NDP 2.76817
88 1R6N 434 2.8436
89 2G5C NAD 2.84698
90 5MTE BB2 2.91971
91 3RFV NAI 2.99625
92 3RFV 15L 2.99625
93 4RJD TFP 3.0303
94 4PIV NDP 3.11419
95 5IN4 6CK 3.11419
96 1GV0 NAD 3.11419
97 5IN4 GDP 3.11419
98 1ZPD CIT 3.11419
99 5IN4 NAP 3.11419
100 5OLK DTP 3.11419
101 3GDN MXN 3.11419
102 1LTH NAD 3.11419
103 9LDT NAD 3.11419
104 9LDB NAD 3.11419
105 1TI7 NAP 3.11419
106 2VUT NAD 3.11419
107 4IX4 ADP 3.11419
108 1M2W NAD 3.11419
109 1R6D NAD 3.11419
110 3H9E NAD 3.11419
111 5THY SAH 3.11419
112 1LDN NAD 3.11419
113 1R6D DAU 3.11419
114 1CF2 NAP 3.11419
115 5THZ SAH 3.11419
116 2DBZ NAP 3.11419
117 2CDU ADP 3.11419
118 6BII NAP 3.11419
119 2I3G NAP 3.125
120 1NPD NAD 3.125
121 2XMI FLC 3.16742
122 1NXJ GLV 3.27869
123 2DT5 NAD 3.31754
124 2UXI G50 3.33333
125 2PX8 SAH 3.34572
126 3AB4 THR 3.37079
127 2DTJ THR 3.37079
128 2IZ1 ATR 3.46021
129 2X6T NAP 3.46021
130 5JAQ NAI 3.46021
131 1GPM AMP 3.46021
132 3I6I NDP 3.46021
133 3ICS ADP 3.46021
134 6C4M NAP 3.46021
135 6BWL NAD 3.46021
136 2EXX NAP 3.46021
137 5AOV NAP 3.46021
138 3SP6 IL2 3.50877
139 4R38 RBF 3.57143
140 1LRH NLA 3.68098
141 2BD0 NAP 3.68852
142 5V4R MGT 3.7037
143 1CBK ROI 3.75
144 1BXK NAD 3.80623
145 6EL3 NAP 3.80623
146 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.80623
147 4PVD NDP 3.80623
148 1EQ2 NAP 3.80623
149 1EK6 NAI 3.80623
150 1GQG DCD 3.80623
151 1EK6 UPG 3.80623
152 4OM8 NAD 3.80623
153 5H81 NAP 3.80623
154 2B4R AES 3.80623
155 6FDF SAH 3.80623
156 4R5M NAP 3.80623
157 4LWP SAH 3.80623
158 4XDY NAI 3.80623
159 1MV8 NAD 3.80623
160 2B4R NAD 3.80623
161 1ZH8 NAP 3.80623
162 1E3W NAD 3.83142
163 2JL1 NAP 3.83275
164 1NFQ NAI 3.84615
165 1E6W NAD 3.84615
166 1DCP HBI 3.84615
167 5OOH 9ZZ 3.8835
168 5OOH NAP 3.8835
169 2F1K NAP 3.94265
170 5BSH PRO 3.97112
171 3GEG NAD 4.04858
172 5T9E NAP 4.05904
173 2Q4X HMH 4.0724
174 3AQT RCO 4.08163
175 1UAY ADN 4.13223
176 4TQG NDP 4.15225
177 5UR0 NAD 4.15225
178 1OC2 TDX 4.15225
179 1OC2 NAD 4.15225
180 3B20 NAD 4.15225
181 6BR9 6OU 4.15225
182 6D6Y SAH 4.15225
183 2D2I NAP 4.15225
184 3SLS 77D 4.15225
185 1N5D NDP 4.16667
186 3GCZ SAM 4.25532
187 1O6Z NAD 4.29043
188 1XG5 NAP 4.30108
189 1WMA AB3 4.34783
190 1WMA NDP 4.34783
191 5ULP KB1 4.47761
192 5CUQ NSC 4.49438
193 1VL0 NAI 4.49827
194 6F8A HIS 4.49827
195 1A5Z NAD 4.49827
196 2BMB PMM 4.49827
197 2QZZ NAP 4.49827
198 2QZZ EMF 4.49827
199 5W7M SAH 4.49827
200 3H5N ATP 4.49827
201 4J7U YTZ 4.51389
202 4J7U NAP 4.51389
203 2PRG BRL 4.54545
204 5GT9 NAP 4.56274
205 2A14 SAH 4.56274
206 2GN4 UD1 4.65116
207 2GN4 NDP 4.65116
208 1KYZ SAH 4.65753
209 5M37 9SZ 4.78261
210 3A06 NDP 4.78723
211 5M36 9SZ 4.80349
212 4NTO 1PW 4.83092
213 1V6A TRE 4.84429
214 1GAD NAD 4.84429
215 6G33 5ID 4.84429
216 5OCM NAP 4.84429
217 1I36 NAP 4.92424
218 1M2T ADE 4.94297
219 2A92 NAI 4.98442
220 4NBT NAD 5
221 2YY7 NAD 5.12821
222 1NU4 MLA 5.15464
223 3O01 DXC 5.19031
224 2HJR APR 5.19031
225 2CIX CEJ 5.19031
226 5IM3 DTP 5.19031
227 1ZED PNP 5.19031
228 4ZRN UPG 5.19031
229 3WR7 COA 5.19031
230 4ZRN NAD 5.19031
231 1WP4 NDP 5.19031
232 1Q1Y BB2 5.2356
233 4OSP NAP 5.32319
234 1HDR NAD 5.32787
235 3TDC 0EU 5.53633
236 1GY8 NAD 5.53633
237 5F5N NAD 5.53633
238 3B1F NAD 5.53633
239 1HYE NAP 5.53633
240 2UW1 GVM 5.53633
241 3V1U NAD 5.53633
242 3UPY FOM 5.53633
243 4ZGS NAD 5.53633
244 3F8C HT1 5.55556
245 2BKA NDP 5.78512
246 4D79 ATP 5.7971
247 1Z45 NAD 5.88235
248 4N49 SAM 5.88235
249 4G5H UD7 5.88235
250 4G5H NAP 5.88235
251 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.88235
252 4EKQ NPO 5.88235
253 1YS4 NAP 5.88235
254 5LD5 NAD 5.88235
255 2ZW5 COA 5.88235
256 3O0G 3O0 5.88235
257 2VDF OCT 5.92885
258 3W68 4PT 6.01504
259 1JA9 NDP 6.22837
260 3LU1 NAD 6.22837
261 4YAC NAI 6.22837
262 1N7G NDP 6.22837
263 1N7G GDR 6.22837
264 5OJL TXP 6.22837
265 2ZWA SAH 6.22837
266 4BCQ TJF 6.22837
267 5LMK 6ZK 6.22837
268 4R57 ACO 6.25
269 2BCG GER 6.31068
270 2VT3 ATP 6.51163
271 1ZBQ NAD 6.57439
272 1WVG APR 6.57439
273 1GUZ NAD 6.57439
274 3H8V ATP 6.57439
275 1PZM 5GP 6.57439
276 3V1Y NAD 6.57439
277 1KEW NAD 6.57439
278 1KEW TYD 6.57439
279 5K4W NAI 6.57439
280 5K4W THR 6.57439
281 1OMO NAD 6.57439
282 3D78 NBB 6.72269
283 4U7W NDP 6.92042
284 2VYN NAD 6.92042
285 2FR1 NDP 6.92042
286 3RET SAL 6.93069
287 4RDH AMP 6.94444
288 5LX9 OLB 7.04225
289 1LSS NAD 7.14286
290 5Z3I ADE 7.16981
291 4R1S NAP 7.26644
292 1RKX NAD 7.26644
293 5WXU FLC 7.26644
294 2VDY HCY 7.26644
295 5XVH NAP 7.26644
296 5F7J ADE 7.26644
297 3ET1 ET1 7.26644
298 3KP6 SAL 7.28477
299 3AY6 BGC 7.43494
300 3AY6 NAI 7.43494
301 1ORR NAD 7.4928
302 5L95 AMP 7.5
303 5XWV 8H6 7.61246
304 5XWV NDP 7.61246
305 1J78 OLA 7.61246
306 2C5S AMP 7.61246
307 2AGC DAO 7.61246
308 3LKZ SFG 7.61246
309 3BAZ NAP 7.61246
310 5N1X 8HH 7.62712
311 1ZQ9 SAM 7.7193
312 4XZ3 COA 7.82609
313 4GLL NAD 7.95848
314 5BJX NAD 7.95848
315 5BJX UDP 7.95848
316 1ZOY UQ1 7.95848
317 3GGO NAI 7.95848
318 1PJS NAD 7.95848
319 3CIF NAD 7.95848
320 3CIF G3H 7.95848
321 3VPH NAD 7.95848
322 4J1Q NDP 7.95848
323 5EY0 GTP 8.0292
324 1RPN NDP 8.0597
325 5DHU 5A8 8.08823
326 1T0S BML 8.13953
327 5OVK NDP 8.20312
328 5XQL C2E 8.3045
329 1SB8 UD2 8.3045
330 1SB8 NAD 8.3045
331 5TC4 NAD 8.3045
332 2BJ4 OHT 8.33333
333 5YEC ATP 8.40336
334 1GEE NAD 8.42912
335 1NYT NAP 8.48709
336 5YSS NAD 8.59375
337 4Y9D NAI 8.65052
338 1Y1P NMN AMP PO4 8.65052
339 5L4L NAP 8.65052
340 5L4L 7OX 8.65052
341 6DNT NAD 8.65052
342 4TV1 36M 8.76494
343 2V6G NAP 8.99654
344 4D3F NAP 8.99654
345 1BW9 NAD 8.99654
346 5Y1G NAD 8.99654
347 5Y1G AKB 8.99654
348 4EUE NAI 8.99654
349 2XVM SAH 9.04523
350 5XK9 GST 9.05172
351 6C4N NAP 9.1314
352 6GR0 F8W 9.1954
353 4Y8D 49J 9.28571
354 2PZM UDP 9.34256
355 2PZM NAD 9.34256
356 5KVS NAP 9.34256
357 2FT0 ACO 9.3617
358 1EYQ NAR 9.45946
359 4IRP UDP 9.56175
360 3WMX NAD 9.68858
361 1E5Q NDP 10.0346
362 6CB2 OLC 10.0346
363 2Q1S NAI 10.0346
364 5UAV TFB 10.0346
365 5UAV NDP 10.0346
366 6BVI EC4 10.3806
367 6BVL EBY 10.3806
368 6BVJ EAS 10.3806
369 1LDM NAD 10.3806
370 1UDB UFG 10.3806
371 1UDB NAD 10.3806
372 1RJD SAM 10.7266
373 3ORF NAD 10.757
374 4RF2 NAP 11.0294
375 5ZZ6 ADP 11.0577
376 5ZZ6 NAD 11.0577
377 5JJR SAH 11.0727
378 2C5A GDC 11.4187
379 2C5A NAD 11.4187
380 1SOW NAD 11.4187
381 4PLT NAI 11.4804
382 4PLT OXM 11.4804
383 3O26 NDP 11.5756
384 2DTX BMA 11.7424
385 4Z0H NAD 12.1107
386 3SJU NDP 12.1864
387 4ZA2 NAD 12.253
388 1PU7 39A 12.3853
389 5WQP NAP 12.3932
390 5WQP NCA 12.3932
391 4HXY NDP 12.4567
392 5ZEC NAP 12.8028
393 1H5Q NAP 12.8302
394 3BOF HCS 13.1488
395 2QQC AG2 13.2075
396 1U7T TDT 13.41
397 1U7T NAD 13.41
398 1GZ6 NAI 13.4948
399 2Q1W NAD 13.4948
400 3KB6 NAD 13.4948
401 3N7S 3N7 13.5417
402 2HMT NAI 13.8889
403 2PSM BAM 14.1026
404 2D5X L35 14.1844
405 5I8F ML1 14.5455
406 6MJ7 ARG 14.5455
407 3RV5 DXC 14.6067
408 2YLD CMO 14.9606
409 5L4S 6KX 15.2249
410 5L4S NAP 15.2249
411 2DKN NAI 15.2941
412 5L53 NAP 15.5709
413 4LIK CIT 15.5709
414 5W7K SAH 15.5709
415 3GFB NAD 15.5709
416 6CI9 NAP 15.8301
417 1W8D NAP 15.917
418 1W73 NAP 15.917
419 1MXH DHF 15.942
420 1MXH NAP 15.942
421 3VZS NAP 15.9533
422 3VZS CAA 15.9533
423 2RH4 EMO 16.2455
424 4NBW NAD 16.3424
425 1W6U NAP 16.609
426 1GEG NAD 17.1875
427 3NUG NAD 17.4089
428 5Z2L NDP 17.551
429 5GWT NAD 17.9856
430 5GWT SIN 17.9856
431 1UZN NAP 18.2186
432 6AA8 NAD 18.3391
433 5LWY OLB 18.6916
434 3H4V DVP 19.0972
435 3H4V NAP 19.0972
436 4JP3 CIT 19.6653
437 5Z75 NAD 20.0692
438 4YSX EPH 20.2128
439 3TN7 NJP 20.2335
440 2Y69 CHD 20.2703
441 5Z84 CHD 20.5479
442 5W97 CHD 20.5479
443 5ZCO CHD 20.5479
444 2AE2 NAP 20.7692
445 2AE2 PTO 20.7692
446 3RJ5 NAD 20.8661
447 3SJ7 NDP 21.4286
448 1ZK4 NAP 21.5139
449 1ZK4 AC0 21.5139
450 1G0N PHH 21.5548
451 1G0N NDP 21.5548
452 2CFC NAD 22.8
453 2Q2V NAD 23.1373
454 5FFF 5XC 23.3463
455 5FFF NAP 23.3463
456 3ZV6 4HB 23.4875
457 3ZV6 NAD 23.4875
458 2EWM NAD 23.6948
459 3HB5 NAP 23.8754
460 1A27 NAP 23.8754
461 3HB5 E2B 23.8754
462 1O5I NAD 24.0964
463 1AE1 NAP 24.5421
464 1SNY NAP 24.5675
465 1PR9 NAP 24.9135
466 5O98 NAP 25.6055
467 1BDB NAD 25.9928
468 4K26 SFF 26.087
469 4K26 NDP 26.087
470 2JAH NDP 26.3158
471 4OGQ UMQ 26.4706
472 5OJI NAP 26.9231
473 5OJI ISN 26.9231
474 5G4L NDP 27.2727
475 1FK8 NAD 27.6265
476 3D3W NAP 27.8689
477 2JAP NDP 27.9352
478 6F9Q NAD 28.3088
479 5EPO TUD 28.626
480 5EPO NAP 28.626
481 3ICC NAP 29.0196
482 3WXB NDP 29.0657
483 2GDZ NAD 29.0657
484 5O42 9JW 29.927
485 5O42 NAD 29.927
486 5O42 BGC 29.927
487 2ZAT NAP 30
488 1ZEM NAD 30.1527
489 5WUW NAP 30.3136
490 1XSE NDP 31.1419
491 5B4T NAD 31.5385
492 5B4T 3HR 31.5385
493 4O0L NDP 31.6364
494 2BGM NAJ 31.6547
495 3AFN NAP 31.7829
496 3A28 NAD 32.5581
497 1XKQ NDP 32.8571
498 3CH6 NAP 33.5664
499 3CH6 311 33.5664
500 4YAG NAI 33.91
501 3RKR NAP 33.9695
502 4FC7 NAP 35.2941
503 4FC7 COA 35.2941
504 4FN4 NAD 35.4331
505 1IY8 NAD 35.5805
506 2VZ0 D64 37.0242
507 2VZ0 NAP 37.0242
508 2WD7 NAP 37.0242
509 4QED NAP 38.3064
510 1YXM ADE 38.7543
511 2B4Q NAP 39.4928
512 4CQM NAP 39.7541
513 4KWI 1TJ 40.6844
514 4KWI NAP 40.6844
515 4URF NAD 40.7258
516 1HDC CBO 40.9449
517 5EJ2 NAD 41.1765
518 3QWI CUE 41.4815
519 3QWI NAP 41.4815
520 5FEU NAP 41.8685
521 1VL8 NAP 42.3221
522 3JQF NAP 43.2526
523 3JQG NAP 43.2526
524 5JDI NAP 43.4028
525 4CM8 NAP 43.4028
526 3JQB NAP 43.4028
527 3JQ8 NAP 43.4028
528 5JCJ NAP 43.4028
529 4CLO NAP 43.4028
530 4CME NAP 43.4028
531 3JQ7 NAP 43.4028
532 5K6A NAP 43.4028
533 3BMQ AX5 43.4028
534 3BMO AX4 43.4028
535 4CM9 NAP 43.4028
536 4CLR NAP 43.4028
537 5JDC NAP 43.4028
538 4CMI NAP 43.4028
539 3BMO NAP 43.4028
540 3JQA NAP 43.4028
541 3BMQ NAP 43.4028
542 4CM4 NAP 43.4028
543 3JQ9 NAP 43.4028
544 3BMN NAP 43.4028
545 1X1T NAD 43.8462
546 4NBU NAI 44.4
547 1Q7B NAP 44.6721
548 5T2U NAP 45.1613
549 2AG5 NAD 45.5285
550 1XHL NDP 45.6747
551 3O03 NAP 46.0208
552 4ITU 1HS 46.0967
553 4ITU NAI 46.0967
554 3U4C NDP 46.2633
555 5THQ NDP 47.7941
Pocket No.: 2; Query (leader) PDB : 4OHU; Ligand: NAD; Similar sites found with APoc: 99
This union binding pocket(no: 2) in the query (biounit: 4ohu.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWA PTY None
2 4OAR 2S0 1.16279
3 6FBA D48 1.7301
4 5V03 658 2.01342
5 3BP1 GUN 2.07612
6 6HKE LMR 2.07612
7 1J0X NAD 2.07612
8 1T0I FMN 2.09424
9 5ME4 HP4 2.18978
10 6BR8 PGV 2.38095
11 1P72 THM 2.42215
12 5AZC PGT 2.42215
13 1K3A ACP 2.42215
14 3L4S NAD 2.42215
15 3L4S 3PG 2.42215
16 4G86 BNT 2.46479
17 5DMM HCS 2.76817
18 1MJT ITU 2.76817
19 4K10 NI9 2.76817
20 1FM9 9CR 2.94118
21 2F5X ASP 3.11419
22 1NLU IVA PHI TYB 3.11419
23 5DBX ANP 3.11419
24 5FPN KYD 3.11419
25 2ZBA ZBA 3.11419
26 5FUS DAO 3.13589
27 5O96 SAM 3.26531
28 4IMO PWZ 3.40909
29 5AOV GLV 3.46021
30 3R75 PYR 3.46021
31 3B96 MYA 3.46021
32 2QYK NPV 3.46021
33 1SU2 ATP 3.77358
34 3A51 VDY 3.80623
35 3EHG ATP 3.90625
36 1H82 GZZ 4.15225
37 1H82 FAD 4.15225
38 2OKL BB2 4.32432
39 5TVI O8N 4.34783
40 1OPB RET 4.47761
41 2D7I UDP 4.49827
42 1YRE COA 4.49827
43 2IXE ATP 4.49827
44 3P9T TCL 4.56621
45 3B6C SDN 4.70085
46 1Q19 APC 4.84429
47 4WES HCA 4.84429
48 5OWC AYZ 4.91803
49 5T0B SIA GAL NAG 5
50 2OWZ CIT