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Receptor
PDB id Resolution Class Description Source Keywords
2WYW 1.9 Å EC: 1.3.1.10 HIGH RESOLUTION STRUCTURE OF THERMUS THERMOPHILUS ENOYL-ACYL PROTEIN REDUCTASE NAD AND TRICLOSAN-FORM THERMUS THERMOPHILUS OXIDOREDUCTASE FATTY ACID BIOSYNTHESIS OXIDATION REDUCTION
Ref.: HIGH-RESOLUTION STRUCTURES OF THERMUS THERMOPHILUS ENOYL-ACYL CARRIER PROTEIN REDUCTASE IN THE APO FOR COMPLEX WITH NAD+ AND IN COMPLEX WITH NAD+ AND TRIC ACTA CRYSTALLOGR. SECT. F V. 68 1139 2012 STRUCT. BIOL. CRYST. COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:1260;
B:1259;
C:1259;
D:1259;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
TCL A:1261;
B:1260;
C:1260;
D:1260;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
289.542 C12 H7 Cl3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WYV 1.86 Å EC: 1.3.1.10 HIGH RESOLUTION STRUCTURE OF THERMUS THERMOPHILUS ENOYL-ACYL PROTEIN REDUCTASE NAD-FORM THERMUS THERMOPHILUS OXIDOREDUCTASE FATTY ACID BIOSYNTHESIS OXIDATION REDUCTION
Ref.: HIGH-RESOLUTION STRUCTURES OF THERMUS THERMOPHILUS ENOYL-ACYL CARRIER PROTEIN REDUCTASE IN THE APO FOR COMPLEX WITH NAD+ AND IN COMPLEX WITH NAD+ AND TRIC ACTA CRYSTALLOGR. SECT. F V. 68 1139 2012 STRUCT. BIOL. CRYST. COMMUN.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
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: TCL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TCL 1 1
2 FT3 0.666667 0.758621
3 FT2 0.652174 0.88
4 FT1 0.652174 0.916667
5 FB4 0.555556 0.709677
6 JPM 0.555556 0.88
7 JPJ 0.545455 0.88
8 JPA 0.535714 0.88
9 JPL 0.526316 0.758621
10 8PC 0.517241 0.6875
11 DCN 0.511111 1
12 JPN 0.508475 0.846154
13 CH8 0.489362 1
14 J47 0.454545 0.814815
15 43F 0.418182 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WYV; Ligand: NAD; Similar sites found with APoc: 472
This union binding pocket(no: 1) in the query (biounit: 2wyv.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1GAD NAD None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 1ZQ9 SAM None
4 4YEF 4CQ None
5 4RHS SIA SIA GAL None
6 5KOK SAH None
7 1A5Z NAD 0.766284
8 2EXX NAP 0.766284
9 1ORR NAD 1.14943
10 6BWL NAD 1.14943
11 3H8V ATP 1.14943
12 2UYQ SAM 1.14943
13 1LTH NAD 1.14943
14 3LKZ SFG 1.14943
15 6GKV SAH 1.14943
16 5E9W SAH 1.14943
17 1ZBQ NAD 1.53257
18 2PK3 A2R 1.53257
19 6FDF SAH 1.53257
20 4JK3 NAD 1.5444
21 1E7S NAP 1.91571
22 1Z45 NAD 1.91571
23 3WMX NAD 1.91571
24 4IA6 EIC 1.91571
25 2PHX MAN MAN 1.98413
26 1Q8Q MAN MMA 1.98413
27 2BD0 NAP 2.04918
28 1BXK NAD 2.29885
29 3RFV NAI 2.29885
30 5DF1 NAP 2.29885
31 5DF1 58X 2.29885
32 3RFV 15L 2.29885
33 6AYU F6P 2.29885
34 2JHP SAH 2.29885
35 2PZM NAD 2.29885
36 2PZM UDP 2.29885
37 1I36 NAP 2.29885
38 1PJS NAD 2.29885
39 1UDB NAD 2.29885
40 1UDB UFG 2.29885
41 4GLW 0XT 2.29885
42 1NE7 16G 2.29885
43 4OKD GLC GLC GLC 2.29885
44 1HYH NAD 2.29885
45 4ZGS NAD 2.29885
46 4Z0H NAD 2.29885
47 6EL3 NAP 2.68199
48 5Y1G NAD 2.68199
49 2V6G NAP 2.68199
50 5Y1G AKB 2.68199
51 1N7G GDR 2.68199
52 3GCZ SAM 2.68199
53 5Y0T TAT 2.68199
54 5MPT SAH 2.68199
55 4LHD GLY 2.68199
56 1WVG APR 2.68199
57 5VRH OLC 2.68199
58 3B20 NAD 2.68199
59 4KIB SAH 2.68199
60 5FI3 NAP 2.68199
61 4BGB ADP 2.68199
62 5CUQ NSC 2.68199
63 1RJD SAM 2.68199
64 1N7G NDP 2.68199
65 1DSS NAD 2.68199
66 5UR0 NAD 2.68199
67 2D2I NAP 2.68199
68 1O6Z NAD 2.68199
69 5THY SAH 2.68199
70 5Z3I ADE 2.68199
71 5H81 NAP 2.68199
72 1SC6 NAD 2.9703
73 4ZJS 4P0 3.04348
74 3KO8 NAD 3.06513
75 4U7W NDP 3.06513
76 4N49 SAM 3.06513
77 4D3F NAP 3.06513
78 4GK9 MAN BMA MAN MAN MAN 3.06513
79 6C4N NAP 3.06513
80 6AR9 3L4 3.06513
81 5THZ SAH 3.06513
82 5ME4 HP4 3.06513
83 3OJO NAD 3.06513
84 5ULP KB1 3.06513
85 3MB5 SAM 3.13725
86 4IRP UDP 3.18725
87 5Z75 NAD 3.44828
88 3A4V PYR 3.44828
89 3A4V NAD 3.44828
90 1KEW NAD 3.44828
91 1KEW TYD 3.44828
92 1OC2 TDX 3.44828
93 1OC2 NAD 3.44828
94 2PCU ASP 3.44828
95 1F8G NAD 3.44828
96 4C2W ANP 3.44828
97 1RM4 NDP 3.44828
98 2VYN NAD 3.44828
99 1RZM E4P 3.44828
100 3CIF NAD 3.44828
101 1I2B UPG 3.44828
102 1I2B USQ 3.44828
103 1I2B NAD 3.44828
104 3GLC R5P 3.44828
105 3KB6 LAC 3.44828
106 1UWK URO 3.44828
107 1UWK NAD 3.44828
108 2HMT NAI 3.47222
109 4OBW SAM 3.50195
110 5L95 AMP 3.58423
111 6DNT NAD 3.83142
112 1GY8 NAD 3.83142
113 5K4W NAI 3.83142
114 5K4W THR 3.83142
115 4GLL NAD 3.83142
116 3B1F NAD 3.83142
117 4XB2 NDP 3.83142
118 1GY8 UDP 3.83142
119 3VPD CIT 3.83142
120 3TLJ SAH 3.83142
121 5LV1 78T 3.83142
122 5OOH 9ZZ 3.8835
123 5OOH NAP 3.8835
124 4HXY NDP 4.21456
125 4TQG NDP 4.21456
126 1Y1P NMN AMP PO4 4.21456
127 1GZ6 NAI 4.21456
128 4ZRN NAD 4.21456
129 1EK6 NAI 4.21456
130 4ZRN UPG 4.21456
131 1EK6 UPG 4.21456
132 6C4T NA7 4.21456
133 3ICS ADP 4.21456
134 1PL6 NAD 4.21456
135 2C29 NAP 4.21456
136 3ICT ADP 4.21456
137 2C29 DQH 4.21456
138 1SB8 NAD 4.21456
139 2PX8 SAH 4.21456
140 5WP5 SAH 4.21456
141 1SB8 UD2 4.21456
142 5XVH NAP 4.21456
143 1NVT NAP 4.21456
144 4M69 ANP 4.21456
145 1DJN ADP 4.21456
146 5WP4 SAH 4.21456
147 1OAA OAA 4.2471
148 1TE2 PGA 4.42478
149 5Z7B VNL 4.54545
150 5XXS COA 4.54545
151 3WXB NDP 4.5977
152 2Q1W NAD 4.5977
153 5F5N NAD 4.5977
154 2OOR NAD 4.5977
155 5BJX NAD 4.5977
156 1VL0 NAI 4.5977
157 5BJX UDP 4.5977
158 4RDH AMP 4.5977
159 4D79 ATP 4.5977
160 2JL1 NAP 4.5977
161 1TI7 NAP 4.5977
162 4RDI ATP 4.5977
163 1LDN NAD 4.5977
164 5U5G NAP 4.5977
165 1MO9 KPC 4.5977
166 1MO9 FAD 4.5977
167 3WGT FAD 4.5977
168 4OM8 NAD 4.5977
169 2VT3 ATP 4.65116
170 2NSJ C2R 4.73373
171 4AG9 COA 4.84848
172 4PVD NDP 4.98084
173 4BCQ TJF 4.98084
174 5NM7 GLY 4.98084
175 6AA8 NAD 4.98084
176 5MLR GRQ 5.36398
177 5MLR NAP 5.36398
178 3ABI NAD 5.36398
179 1YS4 NAP 5.36398
180 6CGZ HL6 5.36398
181 2FR1 NDP 5.55556
182 4Y9D NAI 5.74713
183 5IN4 6CK 5.74713
184 5IN4 GDP 5.74713
185 5IN4 NAP 5.74713
186 5ZEC NAP 5.74713
187 3EVG SAH 5.74713
188 2P41 SAH 5.74713
189 3SP6 IL2 5.74713
190 3QV1 NAD 5.74713
191 5OJL TXP 5.74713
192 5OES ADP 5.74713
193 2NPA MMB 5.74713
194 1EZ4 NAD 5.74713
195 4HBM 0Y7 5.83333
196 3F81 STT 6.01093
197 2YY7 NAD 6.13027
198 1EQ2 NAP 6.13027
199 3FSY SCA 6.13027
200 3H5N ATP 6.13027
201 2WEI VGG 6.13027
202 5W7M SAH 6.13027
203 1HDR NAD 6.14754
204 4U5X GNP 6.17978
205 3AB4 THR 6.17978
206 2CUL FAD 6.46552
207 4R1S NAP 6.51341
208 1RPN NDP 6.51341
209 3L9W AMP 6.51341
210 1RKX NAD 6.51341
211 1GV0 NAD 6.51341
212 2C5A NAD 6.51341
213 2C5A GDC 6.51341
214 5JJR SAH 6.51341
215 6CEP NAD 6.51341
216 6CEP OXM 6.51341
217 1V8B ADN 6.51341
218 6G5Q EMZ 6.51629
219 1YRE COA 6.59898
220 3LU1 NAD 6.89655
221 2HK9 ATR 6.89655
222 5XWV NDP 6.89655
223 5XWV 8H6 6.89655
224 3O7W SAM 6.89655
225 4E13 NAD 6.89655
226 4G5H NAP 6.89655
227 4G5H UD7 6.89655
228 4O08 PO6 6.89655
229 3CXO 1N5 6.89655
230 2XVM SAH 7.03518
231 3FJG 3PG 7.17131
232 1GUZ NAD 7.27969
233 1C3Q TZE 7.27969
234 3VPH OXM 7.27969
235 3VPH NAD 7.27969
236 1V6A TRE 7.53012
237 5KVS NAP 7.53247
238 1CER NAD 7.55287
239 5YEC ATP 7.66284
240 2WA2 SAM 7.66284
241 2Q1S NAI 7.66284
242 2BKA NDP 7.85124
243 5JAQ NAI 8.04598
244 2HJR APR 8.04598
245 3R6K FUC GAL GLA 8.04598
246 6D6Y SAH 8.04598
247 1KYZ SAH 8.04598
248 1DTL BEP 8.07453
249 1SQF SAM 8.42912
250 5N53 8NB 8.71795
251 3O26 NDP 8.81226
252 4J1Q NDP 8.81226
253 6F8A HIS 8.81226
254 5LD5 NAD 8.81226
255 6C4M NAP 8.81226
256 2Q46 NAP 9.09091
257 5E8J SAH 9.09091
258 1Z6Z NAP 9.1954
259 5L53 NAP 9.1954
260 4J7U YTZ 9.1954
261 4J7U NAP 9.1954
262 1WDK NAD 9.1954
263 5OFW 9TW 9.41704
264 3BAZ NAP 9.57854
265 4OOE NDP 9.57854
266 3I7S PYR 9.57854
267 3ORF NAD 9.96016
268 1LSS NAD 10
269 2X6T NAP 10.084
270 5WQP NAP 10.2564
271 5WQP NCA 10.2564
272 5MSO NAP 10.3448
273 4PIV NDP 10.3448
274 5L4L NAP 10.3448
275 1E5Q NDP 10.3448
276 2F1K NAP 10.3448
277 5L4L 7OX 10.3448
278 1R6D DAU 10.728
279 3TKY SAH 10.728
280 3B96 MYA 10.728
281 1R6D NAD 10.728
282 1LDM NAD 11.1111
283 1BO4 COA 11.3095
284 1TKU 5RP 11.7647
285 1NYT NAP 11.8774
286 2F57 23D 11.8774
287 9LDT NAD 12.2605
288 9LDB NAD 12.2605
289 2Z4T C5P 12.2605
290 2Y7P SAL 12.3853
291 5ZZ6 ADP 12.5
292 5ZZ6 NAD 12.5
293 2GN4 UD1 12.6437
294 2GN4 NDP 12.6437
295 1ZGA SAH 12.6437
296 3A06 NDP 12.6437
297 3ACC 5GP 12.7072
298 1WMA NDP 13.0268
299 1WMA AB3 13.0268
300 2YVJ NAI 13.0268
301 5AYV NAP 13.7931
302 5AOA PPI 14.1762
303 1A27 NAP 14.5594
304 3HB5 NAP 14.5594
305 1DNP MHF 14.5594
306 2B1N LYS ALA SER VAL GLY 14.6341
307 3V1Y NAD 15.3257
308 4NBW NAD 16.7315
309 5L4S NAP 16.8582
310 5L4S 6KX 16.8582
311 3I6I NDP 16.8582
312 3RJ5 NAD 17.3228
313 1FK8 NAD 17.5097
314 5GWT NAD 17.6245
315 5GWT SIN 17.6245
316 2DKN NAI 17.6471
317 2DT9 THR 17.9641
318 5O98 NAP 18.0077
319 2ZWA SAH 18.0077
320 1P77 ATR 18.3908
321 4EUE NAI 18.7739
322 1BW9 NAD 20.6897
323 3GEG NAD 25.5061
324 1SNY NAP 26.0536
325 4XQC 13D 26.4368
326 4K26 NDP 29.5019
327 4YAG NAI 29.5019
328 4K26 SFF 29.5019
329 1XSE NDP 29.8851
330 5GT9 NAP 29.8851
331 1BDB NAD 30.6513
332 4YAC NAI 30.6513
333 2GDZ NAD 31.8008
334 3ZV6 NAD 32.1839
335 3ZV6 4HB 32.1839
336 3RKR NAP 32.9502
337 2JAH NDP 33.1984
338 1N5D NDP 34.0996
339 2JAP NDP 34.413
340 4QED NAP 34.6774
341 3TN7 NJP 35.0195
342 3CH6 NAP 35.249
343 3CH6 311 35.249
344 5O42 NAD 35.7664
345 5O42 9JW 35.7664
346 5O42 BGC 35.7664
347 1U7T TDT 36.0153
348 1U7T NAD 36.0153
349 1E6W NAD 36.1538
350 2AG5 NAD 36.1789
351 1W73 NAP 37.7483
352 1W8D NAP 37.7483
353 4O0L NDP 38.5455
354 1IY8 NAD 38.6973
355 2DTX BMA 38.6973
356 2BGM NAJ 38.6973
357 1W6U NAP 38.7417
358 5OJI NAP 38.8462
359 5OJI ISN 38.8462
360 1XG5 NAP 39.0805
361 3VZS NAP 39.2996
362 3VZS CAA 39.2996
363 6F9Q NAD 40.613
364 1NFQ NAI 40.7692
365 6CI9 NAP 40.9266
366 3SJU NDP 40.9962
367 4ITU NAI 40.9962
368 4ITU 1HS 40.9962
369 2CFC NAD 41.2
370 1UAY ADN 41.3223
371 1E3W NAD 41.3793
372 4FC7 COA 41.3793
373 4FC7 NAP 41.3793
374 1H5Q NAP 41.5094
375 1GEE NAD 41.7625
376 3U4C NDP 41.7625
377 5OVK NDP 41.7969
378 3A28 NAD 41.8605
379 3AFN NAP 41.8605
380 2VUT NAD 41.8605
381 1HDC CBO 42.126
382 2B4Q NAP 42.1456
383 3AY6 BGC 42.1456
384 3AY6 NAI 42.1456
385 1ZEM NAD 42.1456
386 5EJ2 NAD 42.1456
387 5G4L NDP 42.1456
388 2AE2 NAP 42.3077
389 2AE2 PTO 42.3077
390 4FN4 NAD 42.5197
391 3V1U NAD 42.5287
392 2RH4 EMO 42.5287
393 4ZA2 NAD 42.6877
394 4NBU NAI 42.8
395 1ZK4 NAP 43.0279
396 1ZK4 AC0 43.0279
397 2ZAT NAP 43.0769
398 3ICC NAP 43.1373
399 2Q2V NAD 43.1373
400 5JDI NAP 43.6782
401 3BMO NAP 43.6782
402 3JQG NAP 43.6782
403 3BMQ NAP 43.6782
404 3JQF NAP 43.6782
405 4CM8 NAP 43.6782
406 4CLO NAP 43.6782
407 5JDC NAP 43.6782
408 3JQ8 NAP 43.6782
409 5JCJ NAP 43.6782
410 2WD7 NAP 43.6782
411 4OSP NAP 43.6782
412 4CME NAP 43.6782
413 4CMI NAP 43.6782
414 5K6A NAP 43.6782
415 3BMN NAP 43.6782
416 1YXM ADE 43.6782
417 4CM9 NAP 43.6782
418 4CLR NAP 43.6782
419 3JQA NAP 43.6782
420 3JQ9 NAP 43.6782
421 4CM4 NAP 43.6782
422 3JQB NAP 43.6782
423 3JQ7 NAP 43.6782
424 2VZ0 NAP 43.6782
425 2VZ0 D64 43.6782
426 1UZN NAP 43.7247
427 5YSS NAD 43.75
428 1O5I NAD 43.7751
429 1JA9 NDP 43.7956
430 4RF2 NAP 44.0613
431 5FEU NAP 44.0613
432 5EPO NAP 44.0613
433 3H4V DVP 44.0613
434 3H4V NAP 44.0613
435 5EPO TUD 44.0613
436 4CQM NAP 44.2623
437 3O03 NAP 44.4444
438 5FFF NAP 44.7471
439 5FFF 5XC 44.7471
440 5THQ NDP 44.8276
441 5WUW NAP 44.8276
442 1G0N NDP 44.8276
443 1G0N PHH 44.8276
444 1X1T NAD 45
445 4URF NAD 45.1613
446 1AE1 NAP 45.2107
447 3NUG NAD 45.3441
448 2EWM NAD 45.3815
449 1Q7B NAP 45.4918
450 1MXH DHF 45.5939
451 1MXH NAP 45.5939
452 1GEG NAD 45.7031
453 5B4T NAD 46.5385
454 5B4T 3HR 46.5385
455 1NNU NAD 46.6667
456 1NNU TCT 46.6667
457 2FOI JPA 46.6667
458 3D3W NAP 46.7213
459 1PR9 NAP 46.7213
460 1V35 NAI 46.7433
461 4KWI 1TJ 46.7433
462 4KWI NAP 46.7433
463 3SJ7 NDP 47.2222
464 1XKQ NDP 47.5096
465 1VL8 NAP 47.8927
466 5T2U NAP 47.9839
467 3QWI NAP 48.2759
468 3QWI CUE 48.2759
469 1XHL NDP 48.659
470 4JP3 CIT 48.954
471 5Z2L NDP 48.9796
472 4NBT NAD 49.1667
Pocket No.: 2; Query (leader) PDB : 2WYV; Ligand: NAD; Similar sites found with APoc: 59
This union binding pocket(no: 2) in the query (biounit: 2wyv.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5WHT SIA GAL GLC None
2 4YEE 4CQ None
3 1UQX MMA None
4 4PTN GXV 1.53257
5 1EJ0 SAM 1.66667
6 4LWP SAH 1.91571
7 4JLS 3ZE 1.97368
8 1HYE NAP 2.29885
9 4USS GSH 2.29885
10 1JH7 UVC 2.6455
11 5XNC MTA 2.68199
12 1Y8Q ATP 2.68199
13 3VPB GLU 3.06513
14 1DKU AP2 3.06513
15 5XLX SAH 3.44828
16 5EIN NAP 3.44828
17 3CIF G3H 3.44828
18 3UYW TAU 3.73832
19 2IZ1 ATR 3.83142
20 4II2 ATP 3.83142
21 2VDV SAM 4.06504
22 2PXX SAH 4.18605
23 4ZVV GN0 4.21456
24 4ZVV NAD 4.21456
25 3GGO NAI 4.21456
26 3GGO ENO 4.21456
27 5UAV NDP 4.21456
28 5UAV TFB 4.21456
29 4XZ3 ACP 4.34783
30 4NS0 PIO 4.51128
31 3R4S SLB 4.5977
32 3LE7 ADE 4.5977
33 4UXL 5P8 4.5977
34 3TDC 0EU 4.98084
35 3A16 PXO 4.98084
36 5K62 ASN VAL 4.98084
37 3OFK SAH 5.09259
38 4DCM SAM 5.36398
39 1QCI ADE 6.13027
40 6FMC DUE 6.32911
41 5ZDK ATP 6.51341
42 4NEC SAH 6.89655
43 2WMO GTP 7.27969
44 3C1O NAP 7.27969
45 2HIM ASN 7.66284
46 4XJ7 ADE 8.04598
47 2XYQ SAH 10.728
48 1UXG NAD 11.4943
49 1UXG FUM 11.4943
50 4PLT NAI 12.6437
51 2GCG DGY 13.0268
52 2GKS ADP 14.1762
53 1LJ8 NAD 19.1571
54 1M2W NAD 19.1571
55 4XQC NAD 26.4368
56 3JQ8 DX3 43.6782
57 4CM4 4NR 43.6782
58 4CM9 YGL 43.6782
59 4URF 1PS 45.1613
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