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Receptor
PDB id Resolution Class Description Source Keywords
1N9G 1.98 Å EC: 1.3.1.10 MITOCHONDRIAL 2-ENOYL THIOESTER REDUCTASE ETR1P/ETR2P HETERO CANDIDA TROPICALIS CANDIDA TROPICALIS HETERODIMER ROSSMANN FOLD HYDROLASE
Ref.: CANDIDA TROPICALIS EXPRESSES TWO MITOCHONDRIAL 2-EN THIOESTER REDUCTASES THAT ARE ABLE TO FORM BOTH HOM AND HETERODIMERS. J.BIOL.CHEM. V. 278 41213 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:2387;
B:3387;
E:4387;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:1532;
B:1535;
C:1534;
D:1531;
D:1533;
E:1536;
F:1537;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N9G 1.98 Å EC: 1.3.1.10 MITOCHONDRIAL 2-ENOYL THIOESTER REDUCTASE ETR1P/ETR2P HETERO CANDIDA TROPICALIS CANDIDA TROPICALIS HETERODIMER ROSSMANN FOLD HYDROLASE
Ref.: CANDIDA TROPICALIS EXPRESSES TWO MITOCHONDRIAL 2-EN THIOESTER REDUCTASES THAT ARE ABLE TO FORM BOTH HOM AND HETERODIMERS. J.BIOL.CHEM. V. 278 41213 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1N9G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1N9G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1N9G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N9G; Ligand: NAP; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 1n9g.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5UR0 NAD 1.14613
2 1LDM NAD 1.21581
3 1GZ4 ATP 1.5544
4 2HYV UAP SGN IDS SGN IDS 1.62338
5 4DPL NAP 1.67131
6 4RM0 FUC NDG GAL 1.89873
7 2VCN ISZ 1.91571
8 3SBZ MLI 1.98413
9 4MP8 MLI 2.0649
10 4MP8 NAD 2.0649
11 5NUE NAD 2.10843
12 5NUF NAD 2.10843
13 2GCG NDP 2.12121
14 1X7D ORN 2.28571
15 1X7D NAD 2.28571
16 1GPM AMP 2.33161
17 3B20 NAD 2.35988
18 3B1J NAD 2.35988
19 2O4C NAD 2.36842
20 5GZ6 NDP 2.45399
21 3ABI NAD 2.46575
22 1GV0 NAD 2.58065
23 1GUZ NAD 2.58065
24 5N2I NAP 2.58621
25 3NJ4 NAD 2.59067
26 3NJ4 AFX 2.59067
27 1U8X NAD 2.59067
28 3WBF NAP 2.62295
29 3WBF API 2.62295
30 2DBZ NAP 2.69461
31 9LDB NAD 2.71084
32 9LDT NAD 2.71084
33 5DN9 NAD 2.74725
34 2CVQ NDP 2.75229
35 1LUA NAP 2.78746
36 3OND NAD 2.84974
37 3OND ADN 2.84974
38 4XYB NDP 2.84974
39 5A1T NAI 2.93255
40 5A1T OXM 2.93255
41 4MDH NAD 2.99401
42 5MDH NAD 3.003
43 4ZVV GN0 3.01205
44 4ZVV NAD 3.01205
45 4PLT NAI 3.02115
46 4PLT OXM 3.02115
47 1CER NAD 3.02115
48 5BU2 AMP 3.10881
49 2I3G NAP 3.125
50 5TC4 NAD 3.16456
51 1HYE NAP 3.19489
52 1TB4 PEJ 3.2345
53 1C3V NDP 3.26531
54 2YKX AKG 3.36788
55 1LOJ URI 3.44828
56 1LOJ U 3.44828
57 5YU3 PRO 3.48837
58 5YU3 NAD 3.48837
59 1VM6 NAD 3.50877
60 1UXG FUM 3.55987
61 1UXG NAD 3.55987
62 1DSS NAD 3.6036
63 4E5N NAD 3.63636
64 1SOW NAD 3.65854
65 1DNA CB3 3.78788
66 1NCE CB3 3.78788
67 1ZPR CB3 3.78788
68 6CDZ CB3 3.80228
69 4XMF HSM 3.80435
70 3WLE NAD 3.81232
71 2XYA 7L4 3.84615
72 4J4H 1J1 3.861
73 4J4H NAI 3.861
74 4JK3 NAD 3.861
75 3CIF NAD 3.89972
76 3CIF G3H 3.89972
77 1O6Z NAD 3.9604
78 4RQU NAD 4
79 1BG2 ADP 4
80 5ZI2 NAD 4.05797
81 5ZI2 ADP 4.05797
82 6BII NAP 4.14508
83 3CV2 OXL 4.14508
84 1CT9 AMP 4.14508
85 5KKA 6V0 4.16667
86 4PLG NAI 4.19162
87 4PLG OXM 4.19162
88 1PZG A3D 4.22961
89 1R6N 434 4.2654
90 2B4R AES 4.34783
91 2B4R NAD 4.34783
92 2CDC XYP 4.37158
93 2CDC XYS 4.37158
94 2CDC NAP 4.37158
95 4Y2B EPK 4.40415
96 1GQ2 NAP 4.40415
97 5VGS 9A7 4.4586
98 3CMC NAD 4.49102
99 2P39 SCR 4.51613
100 4R5M NAP 4.52128
101 4R5M 4NO 4.52128
102 1LTH NAD 4.70219
103 1KEV NDP 4.8433
104 6DCH CHT 4.90798
105 1V8B NAD 4.92228
106 2ZJ1 ARJ 4.92228
107 2ZJ1 NAD 4.92228
108 6F3M NAD 4.92228
109 6F3N NAD 4.92228
110 6F3N ADN 4.92228
111 1OMO NAD 4.96894
112 5N6C NAD 5
113 1U1I NAD 5.18135
114 5Z20 NAI 5.21739
115 5YSI NCA 5.26316
116 6AC9 ANP 5.40541
117 5H81 NAP 5.44041
118 1RM0 D6P 5.44041
119 1RM0 NAI 5.44041
120 1H8P PC 5.50459
121 5AOV NAP 5.65476
122 1HKU NAD 5.86592
123 1YKF NAP 5.96591
124 2GZ3 NAP 6.01093
125 4YJ1 ADP 6.01626
126 3HGM ATP 6.12245
127 2DT5 NAD 6.16114
128 1EZ4 NAD 6.28931
129 2BQP GLC 6.41026
130 4EKQ NPO 6.41711
131 4BVA T3 6.56716
132 4BVA NDP 6.56716
133 4NTX AMR 6.72269
134 1DKF OLA 6.80851
135 3H9E NAD 6.93642
136 1NVM NAD 7.05128
137 1J0X NAD 7.22892
138 5HZ9 5M8 7.40741
139 3KB6 NAD 7.48503
140 2GSD NAD 7.51295
141 5M67 NAD 7.51295
142 5M67 ADE 7.51295
143 5M67 3D1 7.51295
144 3BAZ NAP 7.80781
145 2VYN NAD 7.85498
146 1GAD NAD 7.87879
147 1OFS SUC 8.33333
148 1R37 NAD 8.35735
149 5Z21 NAI 8.65922
150 1T26 GBD 8.69565
151 1T26 NAI 8.69565
152 2A92 NAI 8.72274
153 3TWO NDP 8.90805
154 4LH7 1X8 8.97833
155 2NAD NAD 9.06736
156 3V1Y NAD 9.19881
157 1CDO NAD 9.35829
158 2JHF NAD 10.1604
159 5Z2F NAP 10.1887
160 1KOL NAD 10.6218
161 1D1T NAD 10.7239
162 3ORF NAD 10.757
163 1P0F NAP 10.992
164 1E3I CXF 11.4362
165 1F06 NDP 11.5625
166 1F06 2NP 11.5625
167 1U3U BNF 11.7647
168 1U3U NAD 11.7647
169 2DFV NAD 12.1037
170 5LV1 78T 12.1429
171 2FZW NAD 12.6005
172 2B5W NAP 12.8852
173 3GFB NAD 13.1429
174 1B8U OAA 14.2857
175 1B8U NAD 14.2857
176 4Y1B NAP 14.8235
177 1F8F NAD 15.0943
178 1YQD NAP 15.3005
179 5FI3 NAP 16.5266
180 4Z0H NAD 17.3653
181 4GKV NAD 19.9405
182 4W6Z 8ID 21.3256
183 1YB5 NAP 23.3618
184 5VKT NAP 23.7569
185 5DOZ NDP 24.5562
186 4JBI NDP 24.5946
187 3JYN NDP 25.5385
188 3B6Z CO7 25.876
189 2ZB4 NAP 26.6106
190 2ZB4 5OP 26.6106
191 4A0S NAP 26.6839
192 4RVU NDP 27.1084
193 2DM6 NAP 28.2282
194 2DM6 IMN 28.2282
195 5DP2 NAP 28.655
196 4B7X NAP 29.1667
197 1PL6 572 29.2135
198 1PL6 NAD 29.2135
199 5O9F NAD 30.1136
200 5O9F 9ON 30.1136
201 3QWB NDP 31.4371
202 5EIN NAP 33.3333
203 1LLU NAD 34.7953
204 2J8Z NAP 35.5932
205 1H2B NAJ 37.3259
206 2ZB3 NDP 40.4145
207 4IDC NDP 40.6627
208 4IDC 1XX 40.6627
Pocket No.: 2; Query (leader) PDB : 1N9G; Ligand: NAP; Similar sites found with APoc: 58
This union binding pocket(no: 2) in the query (biounit: 1n9g.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CEP OXM 1.49701
2 6CEP NAD 1.49701
3 1SC6 NAD 1.81347
4 4XQC 13D 1.81347
5 3I6I NDP 2.02312
6 1VKO NAD 2.07254
7 1RM4 NDP 2.07715
8 1SAY PYR 2.21607
9 5TOW NAI 2.33161
10 5TOW ADN 2.33161
11 4B1V LAB 2.39362
12 1GR0 NAD 2.45232
13 5GZ6 7C3 2.45399
14 1Q19 SSC 2.59067
15 1BXG NAD 2.80899
16 1C1X NAD 2.8169
17 4ZGS NAD 2.84974
18 1E5Q NDP 2.84974
19 1DIG L37 2.94118
20 1DIG NAP 2.94118
21 1HDG NAD 3.01205
22 2FR1 NDP 3.08642
23 2QRK AMP 3.10881
24 2Q46 NAP 3.16206
25 5CAD PCA 3.36788
26 2VHW NAI 3.71353
27 3W68 4PT 3.7594
28 4UP4 GAL NAG 4.14508
29 6F90 MVL 4.14508
30 5ZZB LAB 4.41176
31 5CX8 RP3 4.92228
32 5X9D 80F 4.93421
33 3C1O NAP 4.98442
34 1LDN NAD 5.06329
35 1J49 NAD 5.1051
36 1HYH NAD 5.17799
37 4XB2 HSE 5.37313
38 4XB2 NDP 5.37313
39 5G4L NDP 5.94406
40 5OJY CIT 6.29921
41 1EBF NAD 6.42458
42 5MB4 NAG 6.73575
43 1T0S BML 6.97674
44 6F92 MVL 6.99482
45 1PGP 6PG 6.99482
46 5N8V KZZ 7.24638
47 3DTU DXC 7.51295
48 4OOE NDP 7.51295
49 4OOE FOM 7.51295
50 2BKA NDP 7.85124
51 3MN5 LAB 7.89474
52 2AJH MET 8.16327
53 4FK7 P34 8.73362
54 3KO0 TFP 9.90099
55 3VPH NAD 11.9355
56 3VPH OXM 11.9355
57 3UB7 ACM 15.4696
58 1HDR NAD 15.5738
Pocket No.: 3; Query (leader) PDB : 1N9G; Ligand: NAP; Similar sites found with APoc: 53
This union binding pocket(no: 3) in the query (biounit: 1n9g.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZXD ATP 1.29534
2 5HSS 650 1.34771
3 2WVZ KIF 1.5544
4 3LRE ADP 1.69014
5 4YIW NCD 1.81347
6 1LCF OXL 1.81347
7 1YS4 NAP 1.9774
8 2Y65 ADP 2.19178
9 4B1W LAB 2.39362
10 2JL1 NAP 2.43902
11 2KIN ADP 2.52101
12 3COB ADP 2.71003
13 3AI3 SOL 3.04183
14 2J5S KTA 3.04183
15 4H4D 10E 3.09598
16 3E4O SIN 3.60656
17 3N2O AG2 3.62694
18 3H4S ADP 3.7037
19 3I7S PYR 4.10959
20 1KC7 PPR 4.14508
21 6EXS C3H 4.14508
22 3B8I OXL 4.18118
23 5VGS 9A4 4.4586
24 3LL9 ADP 4.46097
25 5NM7 GLY 4.51128
26 2D2F ADP 4.8
27 1SZO CAX 5.05837
28 5CSS G3P 5.30973
29 4G8R 96P 5.31915
30 4GN8 ASO 5.35117
31 2ZWI C5P 5.36193
32 4PPF FLC 5.42857
33 4IA6 EIC 5.44041
34 6CB2 OLC 5.46075
35 4HNN LYS 5.49133
36 2Y7P SAL 5.50459
37 1GOJ ADP 5.91549
38 1TZD ADP 6.18182
39 4GA6 AMP 6.21762
40 4L9Z OXL 7.07965
41 2VVG ADP 7.14286
42 5J47 6JJ 7.25806
43 5EES NAP 7.28745
44 1YQT ADP 7.51295
45 3S5W ONH 7.77202
46 4M3P HCS 10.3627
47 1JN2 SFP 10.9705
48 3CH6 311 12.9371
49 3CH6 NAP 12.9371
50 5C1M CLR 14.4
51 5VNB ALA THR ALY ALA ALA ARG ALY SER ALA PRO 14.8649
52 5ZCO CHD 15.2941
53 2V7Q ADP 20
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