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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 291 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 247 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 209 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: 123
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 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TI7; Ligand: NAP; Similar sites found with APoc: 375
This union binding pocket(no: 1) in the query (biounit: 1ti7.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1N7G GDR 0.568182
2 1N7G NDP 0.568182
3 1XKQ NDP 1.07143
4 4TQG NDP 1.23839
5 2GN4 UD1 1.45349
6 2GN4 NDP 1.45349
7 5O98 NAP 1.57729
8 1XSE NDP 1.69492
9 4J1Q NDP 1.70455
10 4XFR CIT 1.70455
11 4FWE FAD 1.70455
12 1A27 NAP 1.7301
13 3CH6 311 1.74825
14 3CH6 NAP 1.74825
15 4GLL NAD 1.78042
16 4PLG OXM 1.79641
17 4PLG NAI 1.79641
18 5XWV NDP 1.81452
19 5XWV 8H6 1.81452
20 1SNY NAP 1.87266
21 3A4V PYR 1.89274
22 3A4V NAD 1.89274
23 1NFQ NAI 1.92308
24 4J4H NAI 1.9305
25 4J4H 1J1 1.9305
26 4NBW NAD 1.94553
27 1W6U NAP 1.98676
28 1I2B UPG 1.98864
29 1I2B USQ 1.98864
30 1I2B NAD 1.98864
31 4U7W NDP 1.98864
32 4DPL NAP 1.98864
33 2C5A GDC 1.98864
34 2C5A NAD 1.98864
35 1GR0 NAD 1.98864
36 1RKX NAD 1.98864
37 4XQC 13D 1.98864
38 4XQC NAD 1.98864
39 5XQL C2E 2.06186
40 1IZC PYR 2.0649
41 6CEP NAD 2.09581
42 6CEP OXM 2.09581
43 4PLT OXM 2.1148
44 4PLT NAI 2.1148
45 3U4C NDP 2.13523
46 2CVQ NDP 2.14067
47 1XG5 NAP 2.15054
48 1LDN NAD 2.21519
49 5G4L NDP 2.27273
50 5YB7 FAD 2.27273
51 5YB7 ORN 2.27273
52 4KWI NAP 2.28137
53 4KWI 1TJ 2.28137
54 3OID NDP 2.32558
55 4PVD NDP 2.33918
56 2XMY CDK 2.34899
57 4FN4 NAD 2.3622
58 2WSB NAD 2.3622
59 4ZVV GN0 2.40964
60 4ZVV NAD 2.40964
61 1PZG A3D 2.41692
62 2JAH NDP 2.42915
63 2JAP NDP 2.42915
64 4J7U YTZ 2.43056
65 4J7U NAP 2.43056
66 5Y1G AKB 2.43902
67 5Y1G NAD 2.43902
68 5Z2L NDP 2.44898
69 1Z6Z NAP 2.48227
70 5GWT SIN 2.51799
71 5GWT NAD 2.51799
72 1BDB NAD 2.52708
73 4KVL PLM 2.55682
74 2V6G NAP 2.55682
75 3CV2 OXL 2.55682
76 2FR1 NDP 2.55682
77 1Z45 NAD 2.55682
78 1U1I NAD 2.55682
79 2JB2 FAD 2.55682
80 2JB2 PHE 2.55682
81 1WPQ 13P 2.5788
82 1EQ2 NAP 2.58065
83 1Y1P NMN AMP PO4 2.63158
84 5L4L NAP 2.63158
85 5A1T NAI 2.6393
86 5A1T OXM 2.6393
87 1ZEM NAD 2.67176
88 2AE2 PTO 2.69231
89 2AE2 NAP 2.69231
90 5B4T NAD 2.69231
91 5B4T 3HR 2.69231
92 5ZI9 FLC 2.69231
93 6CI9 NAP 2.7027
94 5FFF NAP 2.72374
95 5FFF 5XC 2.72374
96 2PZM UDP 2.72727
97 2PZM NAD 2.72727
98 1GEG NAD 2.73438
99 3RJ5 NAD 2.75591
100 1N5D NDP 2.77778
101 5UAV TFB 2.79503
102 1T26 NAI 2.79503
103 1T26 GBD 2.79503
104 5UAV NDP 2.79503
105 4D42 NAP 2.83688
106 4D42 W0I 2.83688
107 6CGZ HL6 2.83688
108 2J5V PCA 2.84091
109 4ITU 1HS 2.84091
110 4ITU NAI 2.84091
111 1D8C GLV 2.84091
112 1YY5 FAD 2.84091
113 2AG5 NAD 2.84553
114 1HDR NAD 2.86885
115 1UXG NAD 2.91262
116 1UXG FUM 2.91262
117 4RF2 NAP 2.94118
118 5X9D 80F 2.96053
119 4BVA NDP 2.98507
120 4AVB CMP 3.003
121 4Q9N NAI 3.02013
122 3I9U DTU 3.04183
123 2PZE ATP 3.05677
124 1U7T NAD 3.06513
125 1U7T TDT 3.06513
126 1VL0 NAI 3.08219
127 1OAA OAA 3.0888
128 3AFN NAP 3.10078
129 4OHU NAD 3.11419
130 4OHU 2TK 3.11419
131 4YAG NAI 3.11419
132 3ICC NAP 3.13725
133 3O26 NDP 3.21543
134 4URF 1PS 3.22581
135 4URF NAD 3.22581
136 4QED NAP 3.22581
137 5I7S NAD 3.26087
138 5I7S E9P 3.26087
139 4R1S NAP 3.2641
140 1EDO NAP 3.27869
141 6F9Q NAD 3.30882
142 5Z75 NAD 3.36391
143 5FEU NAP 3.40909
144 4PXE GLV 3.40909
145 4PIV NDP 3.40909
146 1GY8 NAD 3.40909
147 4EUE NAI 3.40909
148 1E3W NAD 3.44828
149 1E6W NAD 3.46154
150 5C8W PCG 3.4965
151 3ITJ CIT 3.5503
152 3ORF NAD 3.58566
153 1ZBQ NAD 3.66972
154 1P77 ATR 3.67647
155 1Q7B NAP 3.68852
156 2Z3Y F2N 3.69318
157 5CAE SIN 3.69318
158 3RFV NAI 3.74532
159 3RFV 15L 3.74532
160 5NM7 GLY 3.7594
161 4XB2 HSE 3.8806
162 4XB2 NDP 3.8806
163 1G0N NDP 3.88693
164 1G0N PHH 3.88693
165 1FK8 NAD 3.89105
166 3WXB NDP 3.94265
167 2RH4 EMO 3.97112
168 5TDF ADE 3.97727
169 1MXH DHF 3.98551
170 1MXH NAP 3.98551
171 1EK6 UPG 4.02299
172 1EK6 NAI 4.02299
173 4HSU FAD 4.03226
174 4GUT FAD 4.03226
175 4GUS FAD 4.03226
176 5EIN NAP 4.06977
177 2AJH MET 4.08163
178 2GDZ NAD 4.11985
179 4O1M NAD 4.12698
180 3OIG NAD 4.13534
181 1UDB UFG 4.14201
182 1UDB NAD 4.14201
183 5Z2F NAP 4.15094
184 4NBT NAD 4.16667
185 3O9Z NAD 4.16667
186 3O9Z AKG 4.16667
187 2ZAT NAP 4.23077
188 1V35 NAI 4.25532
189 5YSS NAD 4.29688
190 2PD4 NAD 4.36364
191 2PD4 DCN 4.36364
192 1ZK4 NAP 4.38247
193 1ZK4 AC0 4.38247
194 4ZRN UPG 4.48718
195 4ZRN NAD 4.48718
196 4G5H NAP 4.54545
197 4G5H UD7 4.54545
198 4DDY DN6 4.56274
199 4OSP NAP 4.56274
200 5GT9 NAP 4.56274
201 2WYV NAD 4.5977
202 3ZV6 NAD 4.62633
203 3ZV6 4HB 4.62633
204 5WQP NAP 4.70085
205 5WQP NCA 4.70085
206 2DKN NAI 4.70588
207 2B4Q NAP 4.71014
208 3QWI CUE 4.81482
209 3QWI NAP 4.81482
210 5MSO NAP 4.82955
211 2V5K OXM 4.87805
212 2DTX BMA 4.92424
213 1E7S NAP 4.98442
214 3OJF IMJ 5.05837
215 3OJF NDP 5.05837
216 2VOH CIT 5.09554
217 6EL3 NAP 5.11364
218 1AE1 NAP 5.12821
219 2YY7 NAD 5.12821
220 3KO8 NAD 5.12821
221 4ZA2 NAD 5.13834
222 5EW9 5VC 5.16605
223 4QEK GLC 5.31561
224 2C29 NAP 5.34125
225 2C29 DQH 5.34125
226 3SJU NDP 5.37634
227 1X1T NAD 5.38462
228 5BJX NAD 5.39773
229 5BJX UDP 5.39773
230 5MLR GRQ 5.39773
231 5MLR NAP 5.39773
232 3A28 NAD 5.42636
233 3TN7 NJP 5.44747
234 4O0L NDP 5.45455
235 5THQ NDP 5.51471
236 5CG1 NAD BBN 5.57377
237 1SB8 UD2 5.68182
238 1SB8 NAD 5.68182
239 1BXK NAD 5.68182
240 1ONX ASP 5.68182
241 3OF1 CMP 5.69106
242 5U5G NAP 5.76271
243 6DNT NAD 5.81395
244 5WUW NAP 5.92335
245 2VTD LKM 5.96591
246 5E5U MLI 6.06061
247 1D7O TCL 6.06061
248 1D7O NAD 6.06061
249 5EPO NAP 6.10687
250 3FPZ AHZ 6.13497
251 2BD0 NAP 6.14754
252 3V1U NAD 6.25
253 2Q2V NAD 6.27451
254 5OVL NAP 6.33333
255 1VL8 NAP 6.36704
256 1XHL NDP 6.39731
257 2EWM NAD 6.4257
258 2BGM NAJ 6.47482
259 1QG6 NAD 6.51341
260 1QG6 TCL 6.51341
261 1WMA NDP 6.52174
262 1WMA AB3 6.52174
263 1RM0 D6P 6.53409
264 1RM0 NAI 6.53409
265 5O42 NAD 6.53409
266 5O42 9JW 6.53409
267 5O42 BGC 6.53409
268 1ORR NAD 6.62824
269 5YU3 NAD 6.68605
270 5YU3 PRO 6.68605
271 3AY6 NAI 6.69145
272 3AY6 BGC 6.69145
273 1GEE NAD 6.89655
274 5OJI ISN 6.92308
275 5OJI NAP 6.92308
276 4IV9 FAD 7.10227
277 5L4S NAP 7.2327
278 5L4S 6KX 7.2327
279 5OVK NDP 7.42188
280 3H4V NAP 7.63889
281 3H4V DVP 7.63889
282 3HB5 NAP 7.64526
283 1KEW TYD 7.67045
284 1KEW NAD 7.67045
285 1H5Q NAP 7.92453
286 4XYB NDP 7.95455
287 4K26 NDP 7.97101
288 4K26 SFF 7.97101
289 2E5V FAD 8.23864
290 2P39 SCR 8.3871
291 5K4W NAI 8.41121
292 5K4W THR 8.41121
293 3C1O NAP 8.41121
294 3FIU POP 8.43373
295 5A96 GTP 8.43373
296 5DF1 NAP 8.52273
297 5DF1 58X 8.52273
298 1PR9 NAP 8.60656
299 3D3W NAP 8.60656
300 2XZ9 PYR 8.64198
301 5OOH 9ZZ 8.73786
302 5OOH NAP 8.73786
303 1GZ6 NAI 8.77743
304 2CFC NAD 8.8
305 3NUG NAD 8.90688
306 3VZS NAP 8.94942
307 3VZS CAA 8.94942
308 5ZEC NAP 9.06433
309 5EJ2 NAD 9.09091
310 1RPN NDP 9.25373
311 5DN9 NAD 9.375
312 4CQM NAP 9.42623
313 3SJ7 NDP 9.52381
314 1OC2 NAD 10.0575
315 1OC2 TDX 10.0575
316 5K6A NAP 10.0694
317 5JDC NAP 10.0694
318 5JCJ NAP 10.0694
319 3BMN NAP 10.0694
320 4CMI NAP 10.0694
321 4CM8 NAP 10.0694
322 4CM9 NAP 10.0694
323 5JDI NAP 10.0694
324 3JQA NAP 10.0694
325 3JQ9 NAP 10.0694
326 4CLR NAP 10.0694
327 3JQ8 NAP 10.0694
328 4CM4 NAP 10.0694
329 3JQF NAP 10.0694
330 3BMO NAP 10.0694
331 3BMQ NAP 10.0694
332 3JQB NAP 10.0694
333 4CME NAP 10.0694
334 3JQG NAP 10.0694
335 4CLO NAP 10.0694
336 3JQ7 NAP 10.0694
337 5T2U NAP 10.0806
338 2JL1 NAP 10.1045
339 2DC1 NAD 10.1695
340 5KBF CMP 10.299
341 3LU1 NAD 10.5114
342 1W73 NAP 10.9272
343 2Q1S NAI 11.1406
344 2VZ0 NAP 11.194
345 2VZ0 D64 11.194
346 2WD7 NAP 11.194
347 4NBU NAI 11.6
348 1NNU NAD 11.6667
349 1NNU TCT 11.6667
350 4FC7 COA 11.9134
351 4FC7 NAP 11.9134
352 3GGO NAI 12.4204
353 3GGO ENO 12.4204
354 5IN4 6CK 12.5
355 5IN4 GDP 12.5
356 5IN4 NAP 12.5
357 3I6I NDP 13.0058
358 3WMX NAD 13.6364
359 3OCP CMP 13.6691
360 4HXY NDP 13.9269
361 2WR9 MAN MAN 14.0625
362 1R6D NAD 14.2433
363 1R6D DAU 14.2433
364 5KOH HCA 14.4886
365 1IY8 NAD 15.3558
366 1OYF MHN 15.7025
367 2Q1W NAD 16.5165
368 4NTO 1PW 16.9082
369 2Q46 NAP 17.3913
370 1JA9 NDP 17.8832
371 3ALT MLB 19.7452
372 2EXX NAP 32.0261
373 5F5N NAD 35.2941
374 2QZZ EMF 35.5346
375 2QZZ NAP 35.5346
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