Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1137;
B:2137;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:1136;
B:2136;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:1138;
B:2138;
Invalid;
Invalid;
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
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 - NAP C21 H28 N7 O17 P3 c1cc(c[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 3 families.
1 1PT9 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
2 1U31 - NAP C21 H28 N7 O17 P3 c1cc(c[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 - NAP C21 H28 N7 O17 P3 c1cc(c[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
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 : 1DJL; Ligand: NAP; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 1djl.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EGI ADP 0.002193 0.47515 None
2 5LOG SAH 0.003084 0.43217 None
3 1PTR PRB 0.01416 0.42432 None
4 2VWA PTY 0.02312 0.41577 None
5 2VOH CIT 0.04347 0.40659 None
6 1M2K APR 0.00003682 0.48662 1.44928
7 3GDH SAH 0.008454 0.40367 1.44928
8 5DUS APR 0.001848 0.43501 1.78571
9 2WPF FAD 0.00724 0.42249 1.93237
10 2WPF WPF 0.007889 0.42227 1.93237
11 1GET NAP 0.00624 0.41404 1.93237
12 1GET FAD 0.006243 0.41279 1.93237
13 4BUZ OCZ 0.001005 0.40994 1.93237
14 4BUZ OAD 0.001013 0.40985 1.93237
15 4BUZ NAD 0.0005765 0.40845 1.93237
16 1YC5 NCA 0.0008841 0.40171 1.93237
17 1NJR XYL 0.001546 0.42258 2.41546
18 1DL5 SAH 0.005093 0.40471 2.41546
19 3QVP FAD 0.002053 0.41598 2.89855
20 3FGZ BEF 0.01835 0.42408 3.125
21 2P41 SAH 0.01559 0.4035 3.38164
22 1T9D FAD 0.00004283 0.43416 3.86473
23 3EYA FAD 0.0003035 0.42617 3.86473
24 3DXY SAM 0.02786 0.40431 3.86473
25 2B6N ALA PRO THR 0.02315 0.42378 3.95683
26 2Q28 ADP 0.000003189 0.44754 4.34783
27 2RAB NAD 0.002497 0.42874 4.34783
28 2RAB FAD 0.001004 0.42874 4.34783
29 5FA8 SAM 0.007318 0.40633 4.34783
30 3A1I UNU 0.03029 0.40601 4.34783
31 4TM3 FAD 0.01323 0.40087 4.34783
32 1UAY ADN 0.001738 0.45986 4.83092
33 1FEC FAD 0.001834 0.4207 4.83092
34 2VDV SAM 0.01156 0.4197 4.83092
35 1TE2 PGA 0.02941 0.41588 4.83092
36 3VYW SAM 0.006472 0.41455 4.83092
37 4M52 FAD 0.002541 0.41148 4.83092
38 5X62 SAH 0.01394 0.4089 4.83092
39 1REO FAD 0.002534 0.40844 4.83092
40 5EB4 FAD 0.003 0.40675 4.83092
41 1RSG FAD 0.003526 0.40611 4.83092
42 3QDT A2G GAL 0.04321 0.40686 4.8951
43 1W73 NAP 0.002845 0.42067 4.96689
44 5L95 AMP 0.005798 0.41986 5
45 3EWP APR 0.003092 0.41342 5.08475
46 2X1L ADN 0.02717 0.40845 5.15267
47 5A3B APR 0.0000387 0.48978 5.31401
48 1P4V GLY 0.03738 0.4099 5.31401
49 4MIG G3F 0.005834 0.40314 5.31401
50 3A27 SAM 0.01782 0.40082 5.31401
51 4ISS TAR 0.04837 0.40017 5.31401
52 3SQP FAD 0.01155 0.43161 5.7971
53 2Z48 A2G 0.0154 0.42913 5.7971
54 2HQM FAD 0.001152 0.42445 5.7971
55 5LW0 AR6 0.002495 0.42304 5.7971
56 2F6U CIT 0.02084 0.42259 5.7971
57 2IV2 MGD 0.001812 0.4105 5.7971
58 2OD9 A1R NCA 0.0008955 0.40856 5.7971
59 2QQF A1R 0.0003842 0.40695 5.7971
60 1G8K MGD 0.0007353 0.4048 5.7971
61 2CH5 NAG 0.03187 0.40136 5.7971
62 1JG3 ADN 0.001115 0.45597 6.28019
63 5MF6 AR6 0.00101 0.42133 6.28019
64 5MF6 7M2 0.00101 0.42133 6.28019
65 5HJM MTA 0.0123 0.40516 6.28019
66 3ZG6 APR 0.0001672 0.40312 6.28019
67 5L3S G 0.03906 0.40245 6.28019
68 5BWD FUM 0.04296 0.40707 6.66667
69 4IF4 BEF 0.01801 0.42524 6.76329
70 3CTY FAD 0.003084 0.41022 6.76329
71 1P77 ATR 0.03772 0.4086 6.76329
72 1XXR MAN 0.01462 0.4296 6.8323
73 5LAU AR6 0.001766 0.42929 7.24638
74 1YBH FAD 0.0001309 0.42154 7.72947
75 3ZJX BOG 0.02887 0.41624 7.72947
76 4IQY AR6 0.005438 0.41181 7.72947
77 1G4U AF3 0.04801 0.40028 7.72947
78 5TQZ GLC 0.04021 0.40709 8
79 2UVO NDG 0.03074 0.40861 8.18713
80 1V5F FAD 0.000226 0.46895 8.21256
81 3G89 SAM 0.01277 0.4176 8.21256
82 2V3V MGD 0.006021 0.41646 8.21256
83 3G2O SAM 0.0136 0.40623 8.21256
84 1H82 FAD 0.008446 0.40223 8.21256
85 1DMR PGD 0.008512 0.40799 8.69565
86 4DMG SAM 0.005987 0.43779 9.66184
87 3LST SAH 0.01497 0.41421 9.66184
88 1JNR FAD 0.007651 0.41338 9.66184
89 2F5Z FAD 0.002811 0.4108 9.66184
90 3RNM FAD 0.003199 0.40867 9.66184
91 1V59 FAD 0.002074 0.41772 10.1449
92 4I5I NAD 0.00062 0.40799 10.1449
93 4KXQ APR 0.0002017 0.40609 10.1449
94 2NYR SVR 0.001653 0.444 10.628
95 3RIY NAD 0.0001174 0.43821 10.628
96 1E5Q NDP 0.001481 0.42048 10.628
97 1QO8 FAD 0.004673 0.40148 10.628
98 1BZL FAD 0.008168 0.42075 11.1111
99 3LAD FAD 0.001528 0.41982 11.1111
100 3EWR APR 0.004694 0.41162 11.3095
101 1S7G APR 0.0002026 0.44143 12.0773
102 1S7G NAD 0.0001772 0.43693 12.0773
103 2C31 ADP 0.0007693 0.45198 14.4928
104 2C31 TZD 0.000799 0.45198 14.4928
105 2EG5 SAH 0.006034 0.43351 14.9758
106 1HE1 AF3 0.04112 0.40832 15.5556
107 1LVL NAD 0.01163 0.40331 16.4251
108 3U31 NAD 0.00001253 0.52852 16.9082
109 1XDS SAM 0.01316 0.41695 16.9082
110 1KNR FAD 0.004476 0.40023 17.3913
111 3ABI NAD 0.003543 0.40327 17.8744
112 1O97 AMP 0.002664 0.42117 19.8068
113 4HXY NDP 0.001146 0.40855 20.7729
114 1GXU 2HP 0.01706 0.40246 24.1758
Pocket No.: 2; Query (leader) PDB : 1DJL; 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: 1djl.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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