Receptor
PDB id Resolution Class Description Source Keywords
1PT9 2.42 Å EC: 1.6.1.2 CRYSTAL STRUCTURE ANALYSIS OF THE DIII COMPONENT OF TRANSHYD WITH A THIO-NICOTINAMIDE NUCLEOTIDE ANALOGUE HOMO SAPIENS TRANSHYDROGENASE THIO-NICOTINAMIDE MITOCHONDRIA PROTON TRANSLOCATION OXIDOREDUCTASE
Ref.: INTERACTIONS BETWEEN TRANSHYDROGENASE AND THIO-NICO ANALOGUES OF NAD(H) AND NADP(H) UNDERLINE THE IMPOR NUCLEOTIDE CONFORMATIONAL CHANGES IN COUPLING TO PR TRANSLOCATION J.BIOL.CHEM. V. 278 33208 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:220;
B:230;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:208;
B:210;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
TAP A:300;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
759.471 C21 H28 N7 O16 P3 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DJL 2 Å EC: 1.6.1.2 THE CRYSTAL STRUCTURE OF HUMAN TRANSHYDROGENASE DOMAIN III W NADP HOMO SAPIENS ROSSMANN FOLD DINUCLEOTIDE BINDING FOLD REVERSE BINDING OF NOXIDOREDUCTASE
Ref.: THE HIGH-RESOLUTION STRUCTURE OF THE NADP(H)-BINDIN COMPONENT (DIII) OF PROTON-TRANSLOCATING TRANSHYDRO FROM HUMAN HEART MITOCHONDRIA. STRUCTURE FOLD.DES. V. 8 1 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PT9 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
2 1U31 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PT9 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
2 1U31 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1D4O - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PT9 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
2 1U31 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1PNQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1PNO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1D4O - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TAP; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 TAP 1 1
2 NAP 0.872881 0.934211
3 NA0 0.858333 0.922078
4 NDO 0.732283 0.909091
5 NAD 0.704 0.921053
6 N01 0.700787 0.896104
7 A3D 0.692913 0.909091
8 NJP 0.618321 0.910256
9 NAD IBO 0.617188 0.907895
10 NAD TDB 0.617188 0.907895
11 NBP 0.615942 0.876543
12 DND 0.601562 0.897436
13 AMP NAD 0.589552 0.896104
14 NHD 0.589552 0.896104
15 ATR 0.587719 0.881579
16 ZID 0.578571 0.909091
17 NAQ 0.571429 0.864198
18 A2R 0.571429 0.896104
19 NFD 0.569343 0.875
20 A22 0.566667 0.921053
21 NAE 0.564286 0.886076
22 NDE 0.554795 0.922078
23 NA7 0.548387 0.873418
24 NDC 0.536913 0.864198
25 ODP 0.536232 0.876543
26 A2P 0.535088 0.893333
27 NPW 0.5 0.833333
28 NZQ 0.496454 0.853659
29 NAJ 0.496454 0.921053
30 NDP 0.489362 0.864198
31 25L 0.48855 0.921053
32 PO4 PO4 A A A A PO4 0.488372 0.893333
33 25A 0.488189 0.933333
34 TXP 0.485915 0.864198
35 DG1 0.48 0.864198
36 1DG 0.48 0.864198
37 NAD CJ3 0.478261 0.870588
38 2AM 0.473684 0.857143
39 XNP 0.468966 0.821429
40 NAD BBN 0.465839 0.813953
41 NMN AMP PO4 0.458904 0.8625
42 8ID 0.457746 0.853659
43 CNA 0.455172 0.897436
44 ADP 0.454545 0.907895
45 ADP MG 0.45082 0.906667
46 ADP BEF 0.45082 0.906667
47 AGS 0.448 0.935065
48 PAP 0.448 0.894737
49 ADP BMA 0.443609 0.884615
50 9X8 0.443609 0.910256
51 A2D 0.441667 0.907895
52 NDP DTT 0.440252 0.835294
53 AN2 0.439024 0.896104
54 ADP PO3 0.436508 0.906667
55 ATP MG 0.436508 0.906667
56 NAD NDT 0.436047 0.778947
57 AR6 AR6 0.435714 0.907895
58 BA3 0.434426 0.907895
59 VO4 ADP 0.434109 0.909091
60 BEF ADP 0.433071 0.883117
61 OAD 0.432836 0.860759
62 HEJ 0.432 0.907895
63 ATP 0.432 0.907895
64 OOB 0.431818 0.896104
65 AP5 0.430894 0.907895
66 B4P 0.430894 0.907895
67 7L1 0.429487 0.771739
68 APR 0.428571 0.883117
69 5FA 0.428571 0.907895
70 ADQ 0.428571 0.884615
71 AR6 0.428571 0.883117
72 AQP 0.428571 0.907895
73 2A5 0.428571 0.8375
74 HQG 0.427481 0.896104
75 AT4 0.427419 0.922078
76 00A 0.425373 0.851852
77 M33 0.424 0.871795
78 ANP MG 0.423077 0.896104
79 ALF ADP 0.423077 0.839506
80 A3P 0.422764 0.906667
81 ACP 0.420635 0.884615
82 9JJ 0.418605 0.833333
83 GAP 0.418605 0.860759
84 ACQ 0.418605 0.884615
85 V3L 0.418605 0.907895
86 A1R 0.41791 0.829268
87 ATP A 0.417266 0.92
88 ATP A A A 0.417266 0.92
89 PPS 0.415385 0.843373
90 DLL 0.414815 0.896104
91 AD9 0.414062 0.884615
92 DAL AMP 0.413534 0.871795
93 OVE 0.413223 0.871795
94 CA0 0.412698 0.860759
95 ADX 0.412698 0.843373
96 NGD 0.412162 0.876543
97 0WD 0.410596 0.864198
98 9SN 0.410072 0.841463
99 KG4 0.409449 0.860759
100 6YZ 0.409091 0.884615
101 CO7 0.408537 0.78022
102 ANP 0.407692 0.884615
103 KMQ 0.407143 0.85
104 3OD 0.405797 0.860759
105 FYA 0.405797 0.871795
106 AMP 0.404959 0.906667
107 A 0.404959 0.906667
108 JNT 0.404412 0.860759
109 7D3 0.403226 0.825
110 8LQ 0.402985 0.85
111 DQV 0.402778 0.896104
112 NAJ PZO 0.402597 0.841463
113 AMP MG 0.401639 0.893333
114 AV2 0.401515 0.835443
115 ATF 0.401515 0.873418
116 ENP 0.40146 0.8375
117 OMR 0.401361 0.781609
118 139 0.4 0.821429
Similar Ligands (3D)
Ligand no: 1; Ligand: TAP; 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 : 1DJL; Ligand: NAP; 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: 1djl.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DJL; Ligand: NAP; 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: 1djl.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
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