Receptor
PDB id Resolution Class Description Source Keywords
1XQD 1.8 Å EC: 1.7.99.7 CRYSTAL STRUCTURE OF P450NOR COMPLEXED WITH 3- PYRIDINEALDEHYDE ADENINE DINUCLEOTIDE FUSARIUM OXYSPORUM NITRIC OXIDE REDUCTASE CYTOCHROME P450NOR NADH COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURAL EVIDENCE FOR DIRECT HYDRIDE TRANSFER FROM NADH TO CYTOCHROME P450NOR J.MOL.BIOL. V. 342 207 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DND A:502;
Valid;
none;
Kd = 0.07 mM
665.418 C21 H27 N6 O15 P2 c1cc(...
HEM A:501;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XQD 1.8 Å EC: 1.7.99.7 CRYSTAL STRUCTURE OF P450NOR COMPLEXED WITH 3- PYRIDINEALDEHYDE ADENINE DINUCLEOTIDE FUSARIUM OXYSPORUM NITRIC OXIDE REDUCTASE CYTOCHROME P450NOR NADH COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURAL EVIDENCE FOR DIRECT HYDRIDE TRANSFER FROM NADH TO CYTOCHROME P450NOR J.MOL.BIOL. V. 342 207 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DND; Similar ligands found: 271
No: Ligand ECFP6 Tc MDL keys Tc
1 DND 1 1
2 NXX 1 1
3 NAD 0.765766 0.972603
4 A3D 0.752212 0.959459
5 AMP NAD 0.689655 0.972603
6 A2D 0.659574 0.958904
7 CNA 0.644068 0.972973
8 BA3 0.628866 0.958904
9 B4P 0.622449 0.958904
10 AP5 0.622449 0.958904
11 NHD 0.619835 0.945946
12 ZID 0.619048 0.959459
13 NAP 0.619048 0.959459
14 AR6 0.613861 0.958904
15 APR 0.613861 0.958904
16 NAQ 0.611111 0.910256
17 NA0 0.609375 0.946667
18 ADP 0.606061 0.932432
19 ATP 0.60396 0.932432
20 HEJ 0.60396 0.932432
21 NAE 0.603175 0.934211
22 TAP 0.601562 0.897436
23 AN2 0.6 0.92
24 AT4 0.6 0.896104
25 AQP 0.598039 0.932432
26 5FA 0.598039 0.932432
27 NFD 0.596774 0.922078
28 8ID 0.596639 0.923077
29 CA0 0.594059 0.959459
30 M33 0.594059 0.92
31 OOB 0.592593 0.972603
32 AGS 0.592233 0.884615
33 SAP 0.592233 0.884615
34 AD9 0.592233 0.907895
35 N01 0.592 0.945946
36 OAD 0.590909 0.959459
37 ACP 0.588235 0.907895
38 A1R 0.587156 0.873418
39 DQV 0.581197 0.972603
40 3OD 0.580357 0.959459
41 NDE 0.578947 0.946667
42 A3R 0.572727 0.873418
43 WAQ 0.571429 0.897436
44 NDC 0.57037 0.910256
45 A22 0.568807 0.945946
46 DLL 0.567568 0.972603
47 00A 0.567568 0.922078
48 ACQ 0.566038 0.907895
49 ANP 0.566038 0.907895
50 ADX 0.563107 0.841463
51 9X8 0.5625 0.909091
52 A 0.561224 0.905405
53 AMP 0.561224 0.905405
54 NGD 0.560976 0.923077
55 5AL 0.560748 0.945946
56 ABM 0.56 0.881579
57 NJP 0.56 0.96
58 50T 0.557692 0.894737
59 ATF 0.555556 0.896104
60 PRX 0.552381 0.858974
61 NAJ 0.552 0.945946
62 6YZ 0.550459 0.907895
63 SRP 0.550459 0.921053
64 3UK 0.548673 0.959459
65 4AD 0.544643 0.96
66 AMO 0.544643 0.946667
67 ADQ 0.544643 0.959459
68 B5V 0.54386 0.946667
69 9SN 0.543103 0.910256
70 NAX 0.540984 0.8875
71 FYA 0.53913 0.894737
72 1ZZ 0.53913 0.853659
73 SON 0.538462 0.921053
74 B5M 0.538462 0.934211
75 FA5 0.538462 0.946667
76 GAP 0.537037 0.933333
77 TXE 0.536585 0.922078
78 8QN 0.535714 0.945946
79 F2R 0.535433 0.855422
80 AP2 0.533981 0.896104
81 A12 0.533981 0.896104
82 9JJ 0.533784 0.9
83 48N 0.532787 0.910256
84 PAJ 0.530973 0.898734
85 PR8 0.530435 0.864198
86 NCN 0.53 0.808219
87 TXD 0.528455 0.922078
88 6V0 0.528455 0.910256
89 NAI 0.528455 0.922078
90 AHX 0.526316 0.886076
91 BIS 0.525862 0.873418
92 TXA 0.525862 0.946667
93 YAP 0.525424 0.934211
94 G3A 0.525 0.910256
95 SRA 0.524752 0.858974
96 OMR 0.524194 0.865854
97 APC 0.523364 0.896104
98 TAT 0.522936 0.896104
99 T99 0.522936 0.896104
100 25L 0.521368 0.945946
101 G5P 0.520661 0.910256
102 AU1 0.518868 0.907895
103 LAD 0.517241 0.875
104 ME8 0.512821 0.853659
105 NB8 0.512821 0.910256
106 PTJ 0.512821 0.886076
107 B5Y 0.512605 0.934211
108 LAQ 0.512195 0.853659
109 80F 0.51145 0.878049
110 5SV 0.508772 0.817073
111 9ZD 0.508772 0.897436
112 25A 0.508772 0.932432
113 9ZA 0.508772 0.897436
114 139 0.507812 0.8875
115 RBY 0.504587 0.921053
116 ADP PO3 0.504587 0.931507
117 ADV 0.504587 0.921053
118 GTA 0.504065 0.9
119 NDO 0.503704 0.933333
120 EAD 0.50365 0.8875
121 ALF ADP 0.5 0.860759
122 DAL AMP 0.5 0.945946
123 ADP ALF 0.5 0.860759
124 IOT 0.5 0.823529
125 TYM 0.5 0.946667
126 T5A 0.496124 0.855422
127 AP0 0.496063 0.886076
128 4UU 0.495935 0.934211
129 AFH 0.495935 0.898734
130 XAH 0.495868 0.831325
131 A4P 0.492188 0.835294
132 UP5 0.492063 0.934211
133 4UV 0.491803 0.934211
134 MAP 0.486957 0.884615
135 COD 0.484848 0.804598
136 ADJ 0.484615 0.865854
137 GA7 0.483871 0.896104
138 VO4 ADP 0.482456 0.92
139 ADP VO4 0.482456 0.92
140 DZD 0.481203 0.898734
141 BT5 0.481203 0.823529
142 4UW 0.480315 0.898734
143 TYR AMP 0.479675 0.934211
144 M24 0.477941 0.8875
145 AOC 0.47619 0.789474
146 4TC 0.472868 0.910256
147 YLP 0.472441 0.833333
148 7MD 0.472 0.876543
149 NBP 0.471429 0.898734
150 LMS 0.471154 0.797619
151 MYR AMP 0.471074 0.853659
152 P1H 0.468531 0.865854
153 AMP DBH 0.467742 0.933333
154 A A 0.466667 0.932432
155 ODP 0.466165 0.923077
156 DSZ 0.466102 0.813953
157 A2R 0.465517 0.945946
158 PAP 0.464286 0.918919
159 ATP A A A 0.463415 0.945205
160 NAJ PZO 0.463235 0.886076
161 YLA 0.462121 0.833333
162 YLC 0.461538 0.853659
163 YLB 0.461538 0.833333
164 8X1 0.461538 0.747253
165 NMN 0.461538 0.851351
166 ARG AMP 0.460317 0.843373
167 G5A 0.460177 0.772727
168 5AS 0.458716 0.752809
169 NA7 0.458333 0.896104
170 ADP BMA 0.458333 0.959459
171 AVV 0.457627 0.8625
172 2A5 0.455357 0.858974
173 P5A 0.454545 0.73913
174 VMS 0.452991 0.781609
175 54H 0.452991 0.781609
176 ATR 0.451327 0.905405
177 7D4 0.45045 0.846154
178 ITT 0.45045 0.88
179 UPA 0.450382 0.922078
180 LPA AMP 0.449612 0.853659
181 TSB 0.449153 0.811765
182 A5A 0.448276 0.8
183 AYB 0.447761 0.823529
184 HFD 0.447368 0.884615
185 TAD 0.445312 0.875
186 SSA 0.444444 0.793103
187 6FA 0.442953 0.855422
188 GSU 0.442623 0.793103
189 FB0 0.442177 0.777778
190 AHZ 0.44186 0.853659
191 NSS 0.441667 0.813953
192 0WD 0.441176 0.910256
193 BTX 0.441176 0.811765
194 52H 0.440678 0.772727
195 7D3 0.440367 0.846154
196 5CD 0.44 0.773333
197 8PZ 0.44 0.813953
198 6AD 0.439655 0.851852
199 7MC 0.439394 0.855422
200 9K8 0.439024 0.747253
201 JB6 0.439024 0.873418
202 XYA 0.438776 0.810811
203 RAB 0.438776 0.810811
204 ADN 0.438776 0.810811
205 NVA LMS 0.438017 0.766667
206 5CA 0.436975 0.793103
207 53H 0.436975 0.772727
208 N0B 0.43662 0.855422
209 YSA 0.436508 0.793103
210 A3P 0.436364 0.905405
211 FDA 0.436242 0.825581
212 YLY 0.435714 0.823529
213 LEU LMS 0.434426 0.766667
214 4YB 0.434109 0.795455
215 AF3 ADP 3PG 0.431818 0.875
216 3AT 0.431034 0.906667
217 5N5 0.43 0.786667
218 LSS 0.429752 0.755556
219 NPW 0.42963 0.876543
220 NAJ PYZ 0.429577 0.843373
221 SFD 0.427632 0.747368
222 FAS 0.427632 0.865854
223 FAD 0.427632 0.865854
224 PPS 0.42735 0.819277
225 EP4 0.427184 0.725
226 AR6 AR6 0.426357 0.958904
227 FNK 0.425806 0.797753
228 A4D 0.425743 0.786667
229 DTA 0.423077 0.779221
230 P5F 0.42236 0.858824
231 649 0.421053 0.758242
232 WSA 0.421053 0.802326
233 5X8 0.421053 0.779221
234 3AM 0.420561 0.866667
235 A G 0.42029 0.897436
236 G A A A 0.42029 0.886076
237 4TA 0.42029 0.843373
238 KAA 0.419355 0.747253
239 NDP 0.419118 0.910256
240 MTA 0.419048 0.74359
241 U A G G 0.417266 0.897436
242 F2N 0.417178 0.806818
243 TXP 0.416058 0.910256
244 NZQ 0.416058 0.898734
245 7D5 0.415094 0.820513
246 ARU 0.414634 0.807229
247 6RE 0.412844 0.731707
248 AV2 0.411765 0.857143
249 A A A 0.41129 0.894737
250 3DH 0.411215 0.74359
251 A2P 0.410714 0.891892
252 M2T 0.409524 0.728395
253 SFG 0.408696 0.766234
254 62F 0.407643 0.853659
255 8Q2 0.407407 0.786517
256 DTP 0.40678 0.846154
257 FA9 0.406061 0.855422
258 PUA 0.405594 0.875
259 J7C 0.405405 0.719512
260 A3N 0.405405 0.75641
261 FAY 0.405063 0.876543
262 1DG 0.40411 0.910256
263 DG1 0.40411 0.910256
264 ZAS 0.40367 0.759494
265 RFL 0.402516 0.835294
266 SA8 0.401709 0.722892
267 A5D 0.401709 0.779221
268 U A 0.401408 0.922078
269 SCO 0.401361 0.816092
270 CMX 0.401361 0.816092
271 XNP 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XQD; Ligand: DND; 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: 1xqd.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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