Receptor
PDB id Resolution Class Description Source Keywords
1TI7 1.7 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF NMRA, A NEGATIVE TRANSCRIPTIONAL REGULA COMPLEX WITH NADP AT 1.7A RESOLUTION EMERICELLA NIDULANS ROSSMANN FOLD TRANSCRIPTIONAL REGULATION SHORT CHAIN DEHYDROGENASE REDUCTASE NADP BINDING NMRA TRANSCRIPTION
Ref.: THE NEGATIVE TRANSCRIPTIONAL REGULATOR NMRA DISCRIM BETWEEN OXIDIZED AND REDUCED DINUCLEOTIDES. J.BIOL.CHEM. V. 278 32107 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:384;
A:385;
A:386;
A:387;
A:388;
A:389;
A:390;
A:391;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:392;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:379;
A:380;
A:381;
A:382;
A:383;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
NAP A:400;
Valid;
none;
Kd = 65 uM
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TI7 1.7 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF NMRA, A NEGATIVE TRANSCRIPTIONAL REGULA COMPLEX WITH NADP AT 1.7A RESOLUTION EMERICELLA NIDULANS ROSSMANN FOLD TRANSCRIPTIONAL REGULATION SHORT CHAIN DEHYDROGENASE REDUCTASE NADP BINDING NMRA TRANSCRIPTION
Ref.: THE NEGATIVE TRANSCRIPTIONAL REGULATOR NMRA DISCRIM BETWEEN OXIDIZED AND REDUCED DINUCLEOTIDES. J.BIOL.CHEM. V. 278 32107 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1K6X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1TI7 Kd = 65 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1K6X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1TI7 Kd = 65 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 1K6X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1TI7 Kd = 65 uM 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 : 1TI7; Ligand: NAP; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 1ti7.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XFR CIT 0.02504 0.4022 1.70455
2 3CH6 NAP 0.003598 0.4495 1.74825
3 1SNY NAP 0.001549 0.40049 1.87266
4 4J4H 1J1 0.02333 0.40271 1.9305
5 4J4H NAI 0.02333 0.40271 1.9305
6 4NBW NAD 0.000867 0.40491 1.94553
7 4U7W NDP 0.001713 0.43302 1.98864
8 1IZC PYR 0.003196 0.47773 2.0649
9 2XMY CDK 0.0216 0.41257 2.34899
10 4J7U NAP 0.002335 0.4441 2.43056
11 4J7U YTZ 0.002335 0.4441 2.43056
12 3CV2 OXL 0.03962 0.4075 2.55682
13 1WPQ 13P 0.01964 0.40325 2.5788
14 1Y1P NMN AMP PO4 0.001746 0.41115 2.63158
15 5L4L NAP 0.004496 0.41046 2.63158
16 2PZM UDP 0.01132 0.41386 2.72727
17 5UAV TFB 0.01015 0.40924 2.79503
18 5UAV NDP 0.01015 0.40924 2.79503
19 4D42 NAP 0.01018 0.42096 2.83688
20 4D42 W0I 0.01018 0.42096 2.83688
21 2J5V PCA 0.0175 0.42015 2.84091
22 1D8C GLV 0.04636 0.40838 2.84091
23 4AVB CMP 0.006074 0.42167 3.003
24 4Q9N NAI 0.006863 0.41099 3.02013
25 3I9U DTU 0.01109 0.42515 3.04183
26 2PZE ATP 0.03442 0.40116 3.05677
27 1U7T NAD 0.0009139 0.4051 3.06513
28 4YAG NAI 0.006031 0.4254 3.11419
29 4R1S NAP 0.001252 0.40381 3.2641
30 1P77 ATR 0.02696 0.40219 3.67647
31 4XB2 HSE 0.003569 0.42468 3.8806
32 4XB2 NDP 0.003128 0.4155 3.8806
33 2AJH MET 0.009552 0.42709 4.08163
34 2ZAT NAP 0.0004131 0.40914 4.23077
35 5GT9 NAP 0.005043 0.41684 4.56274
36 4OSP NAP 0.0006376 0.40721 4.56274
37 5MSO NAP 0.001056 0.44048 4.82955
38 2V5K OXM 0.0293 0.40688 4.87805
39 2VOH CIT 0.01956 0.43365 5.09554
40 4ZA2 NAD 0.0007596 0.44976 5.13834
41 4QEK GLC 0.02381 0.40413 5.31561
42 5THQ NDP 0.003593 0.42194 5.51471
43 1ONX ASP 0.02941 0.40022 5.68182
44 5U5G NAP 0.007163 0.40759 5.76271
45 5E5U MLI 0.01161 0.43961 6.06061
46 5EPO NAP 0.0003609 0.46529 6.10687
47 2BGM NAJ 0.0005605 0.41634 6.47482
48 1QG6 TCL 0.007067 0.42319 6.51341
49 1GEE NAD 0.0005555 0.40388 6.89655
50 5L4S NAP 0.003399 0.43152 7.2327
51 5L4S 6KX 0.003399 0.43152 7.2327
52 3H4V DVP 0.003282 0.4374 7.63889
53 3H4V NAP 0.003313 0.43622 7.63889
54 2P39 SCR 0.03993 0.40091 8.3871
55 3FIU POP 0.02401 0.40759 8.43373
56 3D3W NAP 0.009028 0.40817 8.60656
57 5DN9 NAD 0.0131 0.40103 9.375
58 5K6A NAP 0.002731 0.42712 10.0694
59 5JDI NAP 0.00373 0.41987 10.0694
60 4CM9 NAP 0.004676 0.41697 10.0694
61 4CLR NAP 0.004967 0.41448 10.0694
62 5T2U NAP 0.001345 0.44456 10.0806
63 2VZ0 D64 0.0184 0.42328 11.194
64 2VZ0 NAP 0.0184 0.42328 11.194
65 4FC7 COA 0.01266 0.41075 11.9134
66 3GGO ENO 0.007446 0.4203 12.4204
67 5IN4 NAP 0.03295 0.43341 12.5
68 5IN4 GDP 0.0318 0.43341 12.5
69 5IN4 6CK 0.03256 0.43341 12.5
70 5ITV NAI 0.00104 0.44676 13.3333
71 2WR9 MAN MAN 0.0237 0.40558 14.0625
72 5KOH HCA 0.03197 0.40297 14.4886
73 1OYF MHN 0.02009 0.40884 15.7025
74 2Q46 NAP 0.002329 0.40364 17.3913
75 2EXX NAP 0.00000007151 0.49538 32.0261
76 5F5N NAD 0.00001234 0.47405 35.2941
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