Receptor
PDB id Resolution Class Description Source Keywords
1N1E 1.9 Å EC: 1.1.1.8 CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GLYCEROL-3- PHOSPHATE DEHYDROGENASE COMPLEXED WITH DHAP AND NAD LEISHMANIA MEXICANA NAD BINDING DOMAIN OXIDOREDUCTASE
Ref.: LEISHMANIA MEXICANA GLYCEROL-3-PHOSPHATE DEHYDROGENASE SHOWED CONFORMATIONAL CHANGES UPON BINDING A BI-SUBSTRATE ADDUCT J.MOL.BIOL. V. 320 335 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDE A:400;
B:401;
Valid;
Valid;
none;
none;
submit data
831.467 C24 H32 N7 O20 P3 c1c[n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N1G 2.5 Å EC: 1.1.1.8 CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GLYCEROL-3-PHOSPHAT DEHYDROGENASE WITH INHIBITOR BCP LEISHMANIA MEXICANA NAD BINDING DOMAIN OXIDOREDUCTASE
Ref.: ANOMALOUS DIFFERENCES OF LIGHT ELEMENTS IN DETERMIN PRECISE BINDING MODES OF LIGANDS TO GLYCEROL-3-PHOS DEHYDROGENASE. CHEM.BIOL. V. 9 1189 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1JDJ - CFP C5 H2 Cl F N4 c1[nH]c2c(....
2 1M66 - PLM C16 H32 O2 CCCCCCCCCC....
3 1N1G ic50 = 5 mM BCP C5 H2 Br Cl N4 c1[nH]c2c(....
4 1M67 - PLM C16 H32 O2 CCCCCCCCCC....
5 1N1E - NDE C24 H32 N7 O20 P3 c1c[n+](cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1JDJ - CFP C5 H2 Cl F N4 c1[nH]c2c(....
2 1M66 - PLM C16 H32 O2 CCCCCCCCCC....
3 1N1G ic50 = 5 mM BCP C5 H2 Br Cl N4 c1[nH]c2c(....
4 1M67 - PLM C16 H32 O2 CCCCCCCCCC....
5 1N1E - NDE C24 H32 N7 O20 P3 c1c[n+](cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1JDJ - CFP C5 H2 Cl F N4 c1[nH]c2c(....
2 1M66 - PLM C16 H32 O2 CCCCCCCCCC....
3 1N1G ic50 = 5 mM BCP C5 H2 Br Cl N4 c1[nH]c2c(....
4 1M67 - PLM C16 H32 O2 CCCCCCCCCC....
5 1N1E - NDE C24 H32 N7 O20 P3 c1c[n+](cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDE; Similar ligands found: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 NDE 1 1
2 NAQ 0.785714 0.935065
3 NAE 0.709924 0.96
4 NAD 0.689922 0.972603
5 ZID 0.686567 0.986301
6 A3D 0.679389 0.959459
7 NDC 0.647887 0.935065
8 NAP 0.58042 0.986301
9 NXX 0.578947 0.946667
10 DND 0.578947 0.946667
11 NA0 0.572414 0.972973
12 NHD 0.568345 0.945946
13 AMP NAD 0.568345 0.945946
14 TAP 0.554795 0.922078
15 NFD 0.549296 0.922078
16 ADP 0.521008 0.932432
17 ADP MG 0.516667 0.931507
18 A2D 0.508475 0.932432
19 N01 0.503401 0.945946
20 ADP PO3 0.5 0.931507
21 BA3 0.5 0.932432
22 ATP MG 0.5 0.931507
23 DAL AMP 0.496124 0.92
24 8LQ 0.496124 0.896104
25 KG4 0.495935 0.907895
26 ATP 0.495935 0.932432
27 HEJ 0.495935 0.932432
28 AP5 0.495868 0.932432
29 B4P 0.495868 0.932432
30 AQP 0.491935 0.932432
31 5FA 0.491935 0.932432
32 AT4 0.491803 0.896104
33 AN2 0.491803 0.92
34 CA0 0.487805 0.907895
35 M33 0.487805 0.894737
36 ALF ADP 0.484375 0.860759
37 ADP ALF 0.484375 0.860759
38 ACP 0.483871 0.907895
39 A 0.483051 0.931507
40 AMP 0.483051 0.931507
41 ADP BMA 0.481203 0.907895
42 SRP 0.48062 0.896104
43 ADP VO4 0.48062 0.92
44 VO4 ADP 0.48062 0.92
45 ANP 0.480315 0.907895
46 GAP 0.480315 0.907895
47 ACQ 0.480315 0.907895
48 NDO 0.480263 0.959459
49 APR 0.48 0.906667
50 AR6 0.48 0.906667
51 CNA 0.479452 0.946667
52 5AL 0.476562 0.92
53 AD9 0.47619 0.907895
54 SAP 0.47619 0.884615
55 AGS 0.47619 0.884615
56 PTJ 0.474074 0.886076
57 50T 0.472 0.894737
58 OAD 0.470149 0.907895
59 9X8 0.470149 0.860759
60 8QN 0.469697 0.92
61 OOB 0.469697 0.945946
62 NAJ 0.469388 0.972603
63 6YZ 0.469231 0.907895
64 8LH 0.469231 0.896104
65 WAQ 0.466667 0.873418
66 B5V 0.466667 0.946667
67 PAJ 0.466165 0.851852
68 HQG 0.465649 0.92
69 8LE 0.465116 0.884615
70 AHZ 0.464789 0.853659
71 ADX 0.464 0.819277
72 TXA 0.463235 0.896104
73 00A 0.462687 0.897436
74 A22 0.462121 0.945946
75 ATF 0.461538 0.896104
76 AFH 0.460993 0.851852
77 3UK 0.459259 0.959459
78 ABM 0.459016 0.881579
79 45A 0.459016 0.881579
80 DQV 0.457746 0.945946
81 TYR AMP 0.457143 0.909091
82 AMP DBH 0.457143 0.907895
83 PRX 0.456693 0.858974
84 9SN 0.456522 0.910256
85 NJP 0.456376 0.96
86 LAD 0.455882 0.851852
87 AMO 0.455224 0.896104
88 4AD 0.455224 0.909091
89 ADQ 0.455224 0.907895
90 A1R 0.455224 0.85
91 AF3 ADP 3PG 0.455172 0.851852
92 FA5 0.453237 0.921053
93 YAP 0.453237 0.909091
94 ATP A 0.453237 0.945205
95 ATP A A A 0.453237 0.945205
96 1ZZ 0.452555 0.831325
97 FYA 0.452555 0.894737
98 ME8 0.452555 0.831325
99 3OD 0.452555 0.907895
100 AHX 0.451852 0.8625
101 DLL 0.451852 0.945946
102 48N 0.451389 0.8625
103 NAX 0.448276 0.864198
104 25A 0.447761 0.958904
105 80F 0.447368 0.833333
106 T99 0.446154 0.896104
107 TAT 0.446154 0.896104
108 APC 0.445312 0.896104
109 A A 0.445255 0.958904
110 NAJ PZO 0.444444 0.886076
111 A3R 0.444444 0.85
112 SON 0.444444 0.921053
113 LAQ 0.444444 0.831325
114 NBP 0.443038 0.948052
115 B5M 0.442857 0.934211
116 B5Y 0.442857 0.934211
117 SRA 0.442623 0.883117
118 NB8 0.442029 0.8625
119 APC MG 0.44186 0.906667
120 ARG AMP 0.440559 0.843373
121 AP2 0.44 0.896104
122 A12 0.44 0.896104
123 25L 0.438849 0.945946
124 MYR AMP 0.438849 0.831325
125 6V0 0.438356 0.886076
126 NAI 0.438356 0.897436
127 F2R 0.437086 0.833333
128 TYM 0.435374 0.921053
129 TXE 0.435374 0.897436
130 PR8 0.434783 0.841463
131 COD 0.434211 0.784091
132 139 0.433333 0.864198
133 NAJ PYZ 0.433121 0.843373
134 BIS 0.431655 0.873418
135 LPA AMP 0.431507 0.831325
136 AR6 AR6 0.430556 0.932432
137 GA7 0.430556 0.871795
138 AU1 0.429688 0.907895
139 XAH 0.429577 0.831325
140 TXD 0.428571 0.897436
141 GTA 0.427586 0.924051
142 9ZD 0.426471 0.897436
143 9ZA 0.426471 0.897436
144 OZV 0.426471 0.906667
145 5SV 0.426471 0.817073
146 OMR 0.425676 0.821429
147 YLA 0.423841 0.811765
148 G3A 0.423611 0.935065
149 8ID 0.422819 0.923077
150 YLC 0.422819 0.831325
151 YLP 0.421769 0.811765
152 G5P 0.42069 0.935065
153 4UU 0.42069 0.909091
154 ADV 0.419847 0.871795
155 RBY 0.419847 0.871795
156 IOT 0.417219 0.823529
157 4UV 0.416667 0.909091
158 EAD 0.416149 0.864198
159 4TA 0.415584 0.843373
160 9JJ 0.414773 0.9
161 YLB 0.413333 0.811765
162 AP0 0.413333 0.8625
163 BT5 0.412903 0.823529
164 DZD 0.412903 0.875
165 M24 0.411392 0.8875
166 UP5 0.409396 0.909091
167 PAP 0.409091 0.918919
168 MAP 0.408759 0.884615
169 P1H 0.406061 0.843373
170 ADJ 0.405229 0.821429
171 T5A 0.405229 0.833333
172 AOC 0.404762 0.789474
173 4TC 0.403974 0.886076
174 UPA 0.403974 0.897436
175 AYB 0.402597 0.802326
176 2A5 0.401515 0.858974
177 JB6 0.401408 0.873418
178 ODP 0.4 0.923077
179 4UW 0.4 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n1g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n1g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1n1g.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1n1g.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1n1g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1n1g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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