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;
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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 3 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 3 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 3 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: 168
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 A2D 0.508475 0.932432
18 N01 0.503401 0.945946
19 BA3 0.5 0.932432
20 ADP PO3 0.5 0.931507
21 DAL AMP 0.496124 0.92
22 HEJ 0.495935 0.932432
23 ATP 0.495935 0.932432
24 B4P 0.495868 0.932432
25 AP5 0.495868 0.932432
26 AQP 0.491935 0.932432
27 5FA 0.491935 0.932432
28 AT4 0.491803 0.896104
29 AN2 0.491803 0.92
30 CA0 0.487805 0.907895
31 M33 0.487805 0.894737
32 ADP ALF 0.484375 0.860759
33 ALF ADP 0.484375 0.860759
34 ACP 0.483871 0.907895
35 A 0.483051 0.931507
36 AMP 0.483051 0.931507
37 ADP BMA 0.481203 0.907895
38 VO4 ADP 0.48062 0.92
39 SRP 0.48062 0.896104
40 ADP VO4 0.48062 0.92
41 ANP 0.480315 0.907895
42 GAP 0.480315 0.907895
43 ACQ 0.480315 0.907895
44 NDO 0.480263 0.959459
45 APR 0.48 0.906667
46 AR6 0.48 0.906667
47 CNA 0.479452 0.946667
48 5AL 0.476562 0.92
49 AGS 0.47619 0.884615
50 AD9 0.47619 0.907895
51 SAP 0.47619 0.884615
52 PTJ 0.474074 0.886076
53 50T 0.472 0.894737
54 OAD 0.470149 0.907895
55 9X8 0.470149 0.860759
56 8QN 0.469697 0.92
57 OOB 0.469697 0.945946
58 NAJ 0.469388 0.972603
59 6YZ 0.469231 0.907895
60 WAQ 0.466667 0.873418
61 B5V 0.466667 0.946667
62 PAJ 0.466165 0.851852
63 AHZ 0.464789 0.853659
64 ADX 0.464 0.819277
65 TXA 0.463235 0.896104
66 00A 0.462687 0.897436
67 A22 0.462121 0.945946
68 ATF 0.461538 0.896104
69 AFH 0.460993 0.851852
70 3UK 0.459259 0.959459
71 ABM 0.459016 0.881579
72 DQV 0.457746 0.945946
73 AMP DBH 0.457143 0.907895
74 TYR AMP 0.457143 0.909091
75 PRX 0.456693 0.858974
76 9SN 0.456522 0.910256
77 NJP 0.456376 0.96
78 LAD 0.455882 0.851852
79 A1R 0.455224 0.85
80 4AD 0.455224 0.909091
81 ADQ 0.455224 0.907895
82 AMO 0.455224 0.896104
83 AF3 ADP 3PG 0.455172 0.851852
84 YAP 0.453237 0.909091
85 FA5 0.453237 0.921053
86 ATP A A A 0.453237 0.945205
87 ME8 0.452555 0.831325
88 3OD 0.452555 0.907895
89 FYA 0.452555 0.894737
90 1ZZ 0.452555 0.831325
91 DLL 0.451852 0.945946
92 AHX 0.451852 0.8625
93 48N 0.451389 0.8625
94 NAX 0.448276 0.864198
95 25A 0.447761 0.958904
96 80F 0.447368 0.833333
97 T99 0.446154 0.896104
98 TAT 0.446154 0.896104
99 APC 0.445312 0.896104
100 A A 0.445255 0.958904
101 LAQ 0.444444 0.831325
102 A3R 0.444444 0.85
103 NAJ PZO 0.444444 0.886076
104 SON 0.444444 0.921053
105 NBP 0.443038 0.948052
106 B5M 0.442857 0.934211
107 B5Y 0.442857 0.934211
108 SRA 0.442623 0.883117
109 NB8 0.442029 0.8625
110 ARG AMP 0.440559 0.843373
111 AP2 0.44 0.896104
112 A12 0.44 0.896104
113 MYR AMP 0.438849 0.831325
114 25L 0.438849 0.945946
115 NAI 0.438356 0.897436
116 6V0 0.438356 0.886076
117 F2R 0.437086 0.833333
118 TYM 0.435374 0.921053
119 TXE 0.435374 0.897436
120 PR8 0.434783 0.841463
121 COD 0.434211 0.784091
122 139 0.433333 0.864198
123 NAJ PYZ 0.433121 0.843373
124 BIS 0.431655 0.873418
125 LPA AMP 0.431507 0.831325
126 AR6 AR6 0.430556 0.932432
127 GA7 0.430556 0.871795
128 AU1 0.429688 0.907895
129 XAH 0.429577 0.831325
130 TXD 0.428571 0.897436
131 GTA 0.427586 0.924051
132 5SV 0.426471 0.817073
133 9ZA 0.426471 0.897436
134 9ZD 0.426471 0.897436
135 OMR 0.425676 0.821429
136 YLA 0.423841 0.811765
137 G3A 0.423611 0.935065
138 YLC 0.422819 0.831325
139 8ID 0.422819 0.923077
140 YLP 0.421769 0.811765
141 4UU 0.42069 0.909091
142 G5P 0.42069 0.935065
143 RBY 0.419847 0.871795
144 ADV 0.419847 0.871795
145 IOT 0.417219 0.823529
146 4UV 0.416667 0.909091
147 EAD 0.416149 0.864198
148 4TA 0.415584 0.843373
149 9JJ 0.414773 0.9
150 AP0 0.413333 0.8625
151 YLB 0.413333 0.811765
152 BT5 0.412903 0.823529
153 DZD 0.412903 0.875
154 M24 0.411392 0.8875
155 UP5 0.409396 0.909091
156 PAP 0.409091 0.918919
157 MAP 0.408759 0.884615
158 P1H 0.406061 0.843373
159 ADJ 0.405229 0.821429
160 T5A 0.405229 0.833333
161 AOC 0.404762 0.789474
162 4TC 0.403974 0.886076
163 UPA 0.403974 0.897436
164 AYB 0.402597 0.802326
165 2A5 0.401515 0.858974
166 JB6 0.401408 0.873418
167 ODP 0.4 0.923077
168 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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