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 (2D)
Ligand no: 1; Ligand: NDE; Similar ligands found: 188
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 NAD TDB 0.606061 0.958904
9 NAD IBO 0.606061 0.958904
10 NAP 0.58042 0.986301
11 DND 0.578947 0.946667
12 NA0 0.572414 0.972973
13 NHD 0.568345 0.945946
14 AMP NAD 0.568345 0.945946
15 TAP 0.554795 0.922078
16 NFD 0.549296 0.922078
17 ADP 0.521008 0.932432
18 ADP MG 0.516667 0.931507
19 ADP BEF 0.516667 0.931507
20 A2D 0.508475 0.932432
21 N01 0.503401 0.945946
22 ATP MG 0.5 0.931507
23 ADP PO3 0.5 0.931507
24 BA3 0.5 0.932432
25 DAL AMP 0.496124 0.92
26 8LQ 0.496124 0.896104
27 BEF ADP 0.496 0.906667
28 HEJ 0.495935 0.932432
29 KG4 0.495935 0.907895
30 ATP 0.495935 0.932432
31 AP5 0.495868 0.932432
32 B4P 0.495868 0.932432
33 AQP 0.491935 0.932432
34 5FA 0.491935 0.932432
35 AN2 0.491803 0.92
36 AT4 0.491803 0.896104
37 CA0 0.487805 0.907895
38 M33 0.487805 0.894737
39 ALF ADP 0.484375 0.860759
40 ANP MG 0.484375 0.92
41 VO4 ADP 0.484375 0.933333
42 ACP 0.483871 0.907895
43 A 0.483051 0.931507
44 AMP 0.483051 0.931507
45 ADP BMA 0.481203 0.907895
46 SRP 0.48062 0.896104
47 ANP 0.480315 0.907895
48 GAP 0.480315 0.907895
49 ACQ 0.480315 0.907895
50 NDO 0.480263 0.959459
51 AR6 0.48 0.906667
52 APR 0.48 0.906667
53 CNA 0.479452 0.946667
54 5AL 0.476562 0.92
55 AGS 0.47619 0.884615
56 AD9 0.47619 0.907895
57 ALF ADP 3PG 0.475524 0.851852
58 PTJ 0.474074 0.886076
59 QA7 0.473282 0.884615
60 50T 0.472 0.894737
61 9X8 0.470149 0.860759
62 OAD 0.470149 0.907895
63 OOB 0.469697 0.945946
64 8QN 0.469697 0.92
65 NAJ 0.469388 0.972603
66 8LH 0.469231 0.896104
67 6YZ 0.469231 0.907895
68 B5V 0.466667 0.946667
69 WAQ 0.466667 0.873418
70 AMP MG 0.466667 0.917808
71 PAJ 0.466165 0.851852
72 HQG 0.465649 0.92
73 8LE 0.465116 0.884615
74 AHZ 0.464789 0.853659
75 ADX 0.464 0.819277
76 TXA 0.463235 0.896104
77 00A 0.462687 0.897436
78 JNT 0.462687 0.883117
79 A22 0.462121 0.945946
80 ATF 0.461538 0.896104
81 AFH 0.460993 0.851852
82 NAD BBN 0.460606 0.878049
83 3UK 0.459259 0.959459
84 45A 0.459016 0.881579
85 ABM 0.459016 0.881579
86 DQV 0.457746 0.945946
87 AMP DBH 0.457143 0.907895
88 PRX 0.456693 0.858974
89 9SN 0.456522 0.910256
90 NJP 0.456376 0.96
91 LAD 0.455882 0.851852
92 AMO 0.455224 0.896104
93 ADQ 0.455224 0.907895
94 4AD 0.455224 0.909091
95 A1R 0.455224 0.85
96 AF3 ADP 3PG 0.455172 0.851852
97 NAD CJ3 0.45509 0.847059
98 ATP A 0.453237 0.945205
99 FA5 0.453237 0.921053
100 ATP A A A 0.453237 0.945205
101 3OD 0.452555 0.907895
102 FYA 0.452555 0.894737
103 1ZZ 0.452555 0.831325
104 ME8 0.452555 0.831325
105 DLL 0.451852 0.945946
106 AHX 0.451852 0.8625
107 48N 0.451389 0.8625
108 NAX 0.448276 0.864198
109 25A 0.447761 0.958904
110 80F 0.447368 0.833333
111 T99 0.446154 0.896104
112 TAT 0.446154 0.896104
113 APC 0.445312 0.896104
114 SON 0.444444 0.921053
115 A3R 0.444444 0.85
116 LAQ 0.444444 0.831325
117 NAJ PZO 0.444444 0.886076
118 NBP 0.443038 0.948052
119 B5M 0.442857 0.934211
120 B5Y 0.442857 0.934211
121 V2G 0.442748 0.886076
122 SRA 0.442623 0.883117
123 NB8 0.442029 0.8625
124 APC MG 0.44186 0.906667
125 ARG AMP 0.440559 0.843373
126 AP2 0.44 0.896104
127 A12 0.44 0.896104
128 NAD NDT 0.44 0.757895
129 25L 0.438849 0.945946
130 MYR AMP 0.438849 0.831325
131 NAI 0.438356 0.897436
132 6V0 0.438356 0.886076
133 F2R 0.437086 0.833333
134 TYM 0.435374 0.921053
135 TXE 0.435374 0.897436
136 PR8 0.434783 0.841463
137 COD 0.434211 0.784091
138 139 0.433333 0.864198
139 NAJ PYZ 0.433121 0.843373
140 BIS 0.431655 0.873418
141 LPA AMP 0.431507 0.831325
142 AR6 AR6 0.430556 0.932432
143 GA7 0.430556 0.871795
144 AU1 0.429688 0.907895
145 XAH 0.429577 0.831325
146 TXD 0.428571 0.897436
147 GTA 0.427586 0.924051
148 5SV 0.426471 0.817073
149 9ZA 0.426471 0.897436
150 OZV 0.426471 0.906667
151 9ZD 0.426471 0.897436
152 OMR 0.425676 0.821429
153 YLA 0.423841 0.811765
154 G3A 0.423611 0.935065
155 8ID 0.422819 0.923077
156 YLC 0.422819 0.831325
157 L3W 0.422819 0.896104
158 KMQ 0.422535 0.871795
159 YLP 0.421769 0.811765
160 4UU 0.42069 0.909091
161 G5P 0.42069 0.935065
162 RBY 0.419847 0.871795
163 ADV 0.419847 0.871795
164 IOT 0.417219 0.823529
165 4UV 0.416667 0.909091
166 EAD 0.416149 0.864198
167 4TA 0.415584 0.843373
168 9JJ 0.414773 0.9
169 AP0 0.413333 0.8625
170 YLB 0.413333 0.811765
171 DZD 0.412903 0.875
172 BT5 0.412903 0.823529
173 M24 0.411392 0.8875
174 UP5 0.409396 0.909091
175 PAP 0.409091 0.918919
176 MAP 0.408759 0.884615
177 P1H 0.406061 0.843373
178 ADJ 0.405229 0.821429
179 T5A 0.405229 0.833333
180 AOC 0.404762 0.789474
181 4TC 0.403974 0.886076
182 UPA 0.403974 0.897436
183 AYB 0.402597 0.802326
184 2A5 0.401515 0.858974
185 JB6 0.401408 0.873418
186 4UW 0.4 0.875
187 ODP 0.4 0.923077
188 D4F 0.4 0.853659
Similar Ligands (3D)
Ligand no: 1; Ligand: NDE; Similar ligands found: 0
No: Ligand Similarity coefficient
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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