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: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N9G; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n9g.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N9G; Ligand: NAP; 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: 1n9g.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N9G; Ligand: NAP; Similar sites found: 115
This union binding pocket(no: 3) in the query (biounit: 1n9g.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WVZ KIF 0.01824 0.40489 1.5544
2 4DPL NAP 0.001025 0.40846 1.67131
3 3LRE ADP 0.0141 0.42153 1.69014
4 1LCF OXL 0.04578 0.40169 1.81347
5 4MP8 NAD 0.008082 0.40358 2.0649
6 2GCG NDP 0.001671 0.40464 2.12121
7 1X7D ORN 0.00307 0.42106 2.28571
8 1X7D NAD 0.002553 0.4143 2.28571
9 1GPM AMP 0.03607 0.40217 2.33161
10 2O4C NAD 0.00244 0.41786 2.36842
11 4B1W LAB 0.009569 0.42268 2.39362
12 4B1V LAB 0.02472 0.40206 2.39362
13 5GZ6 NDP 0.005925 0.4069 2.45399
14 1GV0 NAD 0.00403 0.4077 2.58065
15 1GUZ NAD 0.004144 0.40585 2.58065
16 3NJ4 AFX 0.01615 0.42929 2.59067
17 3NJ4 NAD 0.01615 0.42929 2.59067
18 2DBZ NAP 0.000891 0.43266 2.69461
19 9LDT NAD 0.006531 0.40051 2.71084
20 5DN9 NAD 0.001566 0.42832 2.74725
21 2CVQ NDP 0.001176 0.40792 2.75229
22 3OND ADN 0.002474 0.43492 2.84974
23 4MDH NAD 0.002061 0.40376 2.99401
24 5MDH NAD 0.002001 0.40441 3.003
25 4H4D 10E 0.01804 0.40512 3.09598
26 5BU2 AMP 0.009839 0.42873 3.10881
27 2I3G NAP 0.00139 0.40032 3.125
28 1HYE NAP 0.000276 0.43948 3.19489
29 1LOJ URI 0.01533 0.41667 3.44828
30 1LOJ U 0.03445 0.40398 3.44828
31 1VM6 NAD 0.0009804 0.42625 3.50877
32 1UXG NAD 0.006205 0.4094 3.55987
33 4E5N NAD 0.0009384 0.4046 3.63636
34 1SOW NAD 0.003372 0.41345 3.65854
35 3WLE NAD 0.0001124 0.4793 3.81232
36 4J4H 1J1 0.002848 0.43141 3.861
37 4J4H NAI 0.002848 0.43141 3.861
38 4JK3 NAD 0.001707 0.41832 3.861
39 1O6Z NAD 0.0008733 0.42445 3.9604
40 4RQU NAD 0.00006529 0.45573 4
41 1KC7 PPR 0.01691 0.42358 4.14508
42 1R6N 434 0.01893 0.42196 4.2654
43 2CDC NAP 0.002993 0.44286 4.37158
44 3CMC NAD 0.02094 0.40578 4.49102
45 4R5M NAP 0.00114 0.40975 4.52128
46 1KEV NDP 0.0001586 0.41843 4.8433
47 1V8B NAD 0.001242 0.43618 4.92228
48 1SZO CAX 0.01484 0.42261 5.05837
49 4G8R 96P 0.03306 0.40642 5.31915
50 4PPF FLC 0.01742 0.41749 5.42857
51 5H81 NAP 0.000631 0.44451 5.44041
52 2Y7P SAL 0.035 0.40206 5.50459
53 1GOJ ADP 0.0148 0.4199 5.91549
54 1YKF NAP 0.0006215 0.41476 5.96591
55 2GZ3 NAP 0.0002387 0.47942 6.01093
56 2DT5 NAD 0.0007758 0.41462 6.16114
57 1EZ4 NAD 0.003367 0.40658 6.28931
58 4BVA T3 0.001299 0.43771 6.56716
59 4BVA NDP 0.0008275 0.43688 6.56716
60 1NVM NAD 0.007116 0.40142 7.05128
61 3KB6 NAD 0.002052 0.4053 7.48503
62 5M67 ADE 0.003421 0.42975 7.51295
63 5M67 3D1 0.003742 0.42808 7.51295
64 5M67 NAD 0.01531 0.4017 7.51295
65 3BAZ NAP 0.0004654 0.43903 7.80781
66 1R37 NAD 0.00001279 0.51519 8.35735
67 1T26 NAI 0.003356 0.42463 8.69565
68 2A92 NAI 0.004568 0.40808 8.72274
69 3TWO NDP 0.0000284 0.44011 8.90805
70 4LH7 1X8 0.04243 0.40275 8.97833
71 2NAD NAD 0.002002 0.42643 9.06736
72 1CDO NAD 0.00005513 0.47753 9.35829
73 2JHF NAD 0.001118 0.48913 10.1604
74 1KOL NAD 0.00137 0.43442 10.6218
75 1D1T NAD 0.00009138 0.43556 10.7239
76 1P0F NAP 0.0001087 0.47412 10.992
77 1E3I CXF 0.0001282 0.41564 11.4362
78 1F06 NDP 0.003693 0.41429 11.5625
79 1F06 2NP 0.003693 0.41429 11.5625
80 2DFV NAD 0.0005417 0.43975 12.1037
81 2FZW NAD 0.000664 0.45539 12.6005
82 3CH6 311 0.0138 0.41143 12.9371
83 3CH6 NAP 0.0138 0.41143 12.9371
84 3GFB NAD 0.0005238 0.42587 13.1429
85 1B8U OAA 0.006808 0.40101 14.2857
86 1F8F NAD 0.0001022 0.46503 15.0943
87 1YQD NAP 0.0000234 0.45198 15.3005
88 5FI3 NAP 0.0002415 0.45699 16.5266
89 4GKV NAD 0.000009759 0.45746 19.9405
90 2V7Q ADP 0.0203 0.40635 20
91 4W6Z 8ID 0.0000083 0.52605 21.3256
92 1YB5 NAP 0.0000005458 0.49622 23.3618
93 5VKT NAP 0.00003788 0.48941 23.7569
94 5DOZ NDP 0.000005973 0.46967 24.5562
95 4JBI NDP 0.000009021 0.50668 24.5946
96 3JYN NDP 0.0000006083 0.56758 25.5385
97 3B6Z CO7 0.001143 0.43256 25.876
98 2ZB4 NAP 0.000001137 0.47197 26.6106
99 2ZB4 5OP 0.000001243 0.4659 26.6106
100 4A0S NAP 0.000001212 0.50713 26.6839
101 4RVU NDP 0.0000008201 0.5641 27.1084
102 2DM6 NAP 0.000000357 0.48211 28.2282
103 2DM6 IMN 0.0000003979 0.47648 28.2282
104 5DP2 NAP 0.00001069 0.50779 28.655
105 4B7X NAP 0.0000001395 0.52465 29.1667
106 1PL6 572 0.002934 0.41591 29.2135
107 1PL6 NAD 0.001452 0.40474 29.2135
108 3JV7 NAD 0.0003997 0.42276 30.4348
109 3QWB NDP 0.00000009582 0.54109 31.4371
110 1LLU NAD 0.00001346 0.45293 34.7953
111 2J8Z NAP 0.00000265 0.534 35.5932
112 1H2B NAJ 0.0002058 0.41863 37.3259
113 2ZB3 NDP 0.000000721 0.55667 40.4145
114 4IDC 1XX 0.0001066 0.47597 40.6627
115 4IDC NDP 0.0001066 0.47597 40.6627
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