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Receptor
PDB id Resolution Class Description Source Keywords
1C1D 1.25 Å EC: 1.4.1.20 L-PHENYLALANINE DEHYDROGENASE STRUCTURE IN TERNARY COMPLEX W AND L-PHENYLALANINE RHODOCOCCUS SP. AMINO ACID DEHYDROGENASE OXIDATIVE DEAMINATION MECHANISM OXIDOREDUCTASE
Ref.: RHODOCOCCUS L-PHENYLALANINE DEHYDROGENASE: KINETICS MECHANISM, AND STRUCTURAL BASIS FOR CATALYTIC SPECI BIOCHEMISTRY V. 39 9174 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA B:860;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
K A:850;
A:853;
B:851;
B:852;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
39.098 K [K+]
NA B:854;
B:855;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
NAD A:360;
B:760;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
PHE A:361;
B:761;
Valid;
Valid;
none;
none;
submit data
165.189 C9 H11 N O2 c1ccc...
PO4 B:880;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C1D 1.25 Å EC: 1.4.1.20 L-PHENYLALANINE DEHYDROGENASE STRUCTURE IN TERNARY COMPLEX W AND L-PHENYLALANINE RHODOCOCCUS SP. AMINO ACID DEHYDROGENASE OXIDATIVE DEAMINATION MECHANISM OXIDOREDUCTASE
Ref.: RHODOCOCCUS L-PHENYLALANINE DEHYDROGENASE: KINETICS MECHANISM, AND STRUCTURAL BASIS FOR CATALYTIC SPECI BIOCHEMISTRY V. 39 9174 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1C1D - NAD C21 H27 N7 O14 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 4 families.
1 1C1D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1C1D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
Ligand no: 2; Ligand: PHE; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE 1 1
2 DPN 1 1
3 NFA 0.657143 0.666667
4 PBF 0.577778 0.814815
5 TYR 0.564103 0.814815
6 DTY 0.564103 0.814815
7 0A9 0.560976 0.692308
8 4BF 0.55 0.814815
9 PHI 0.55 0.814815
10 PFF 0.55 0.814815
11 0A1 0.52381 0.733333
12 7N8 0.52381 0.666667
13 4AF 0.52381 0.846154
14 ING 0.511628 0.666667
15 4CF 0.511628 0.88
16 TFQ 0.5 0.785714
17 33S 0.488889 0.814815
18 NAL 0.44898 0.846154
19 DAH 0.444444 0.6875
20 E42 0.442308 0.733333
21 BP5 0.433962 0.6875
22 2LT 0.422222 0.647059
23 YOF 0.416667 0.666667
24 IYR 0.416667 0.666667
25 TIH 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C1D; Ligand: PHE; Similar sites found with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 1c1d.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 3W6X HZP 0.873362
3 2OO0 PLP 1.69014
4 4MO2 FDA 1.69014
5 2ZB3 NDP 1.69972
6 1OVD ORO 1.92926
7 1OVD FMN 1.92926
8 1PSC EBP 1.97183
9 3JZ4 NAP 1.97183
10 3ICS FAD 1.97183
11 1M5W DXP 2.05761
12 3AB4 THR 2.24719
13 2WME NAP 2.25352
14 1QPB PYM 2.25352
15 1QPB TPP 2.25352
16 4YVZ 3AT 2.25352
17 5WO4 B7V 2.31788
18 1NV8 MEQ 2.46479
19 6CUZ FEV 2.53521
20 4B7X NAP 2.67857
21 2AE2 PTO 2.69231
22 2AE2 NAP 2.69231
23 4WZ6 ATP 2.75862
24 3WGT FAD 2.88184
25 3WGT QSC 2.88184
26 3CTL S6P 3.0303
27 1V7Z CRN 3.07692
28 3EYA TDP 3.09859
29 6AM8 PLT 3.09859
30 2NYA MGD 3.09859
31 5UR0 NAD 3.15186
32 4I4Z 2NE 3.27273
33 1S17 GNR 3.33333
34 4NFE BEN 3.37553
35 1J3I NDP 3.38028
36 1J3I WRA 3.38028
37 5XVG 8FX 3.41297
38 5XG5 A2G 3.44828
39 2QCD U5P 3.46154
40 2UVO NAG 3.50877
41 5XFV FMN 3.59281
42 3HDY GDU 3.66197
43 3HDY FAD 3.66197
44 2CNT COA 3.75
45 2Q2V NAD 3.92157
46 2VBF TPP 3.94366
47 5EZ7 FAD 3.94366
48 1PZO CBT 3.94366
49 6GNC FAD 4.08163
50 1ZPD DPX 4.22535
51 2EXX NAP 4.24837
52 4W6Z 8ID 4.32277
53 1DQX BMP 4.49438
54 2IU8 PLM 4.50704
55 4EIP FAD 4.50704
56 5N81 8Q2 4.50704
57 1AOE GW3 4.6875
58 1AOE NDP 4.6875
59 3EEL 53T 4.84582
60 4IEN GDP 4.90798
61 3KV8 FAH 5.03597
62 1RM4 NDP 5.04451
63 2CDC NAP 5.07042
64 2NVA PL2 5.07042
65 1X87 NAD 5.44465
66 1YB5 NAP 5.6338
67 3IHG FAD 5.6338
68 4DDY DN6 5.70342
69 6GAS FAD 5.74018
70 3RG9 WRA 5.83333
71 3RG9 NDP 5.83333
72 5H68 AGS 5.88235
73 3NT6 FAD 5.91549
74 2GMH FAD 5.91549
75 2ZB4 NAP 5.91549
76 2ZB4 5OP 5.91549
77 4Y9J FAD 5.91549
78 1ZBQ NAD 6.11621
79 5J60 FAD 6.25
80 5K0A FAD 6.9697
81 1NJJ ORX 7.04225
82 3OVR 5SP 7.45614
83 3KIF GDL 7.54717
84 5F90 GLA GAL 8.33333
85 1O5I NAD 8.43373
86 3FSM 2NC 8.86699
87 5XKT GNP 9
88 2YVK MRU 9.01408
89 2C6Q NDP 9.11681
90 2FZH DH1 9.2233
91 4Z87 GDP 9.85915
92 2DM6 IMN 10.2102
93 2DM6 NAP 10.2102
94 1YP4 ADP 10.4225
95 1D4D FAD 10.7042
96 4HSU FAD 10.9859
97 2IVD FAD 12.3944
98 2NUO BGC 13.1148
99 2NU5 NAG 13.1148
100 3KA2 2NC 14.7783
101 4YHQ G10 16.1616
102 6C8X BVR 18.1818
103 2P3C 3TL 18.1818
104 2F5Z FAD 18.75
105 5GUD 2IT 22.7176
106 5GUD NDP 22.7176
107 5GUD CIT 22.7176
108 5OFW 9TW 25.1121
109 6GMN F4E 28.3951
110 5XWC 8GL 28.6957
111 5XWC NAP 28.6957
112 5XWC 2IT 28.6957
113 1BGV GLU 30.9859
114 3ETG GLU 32.1127
115 3ETG NDP 32.1127
116 1UVC STE 40.6593
Pocket No.: 2; Query (leader) PDB : 1C1D; Ligand: PHE; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 1c1d.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2R4J FAD 1.40845
2 2R4J 13P 1.40845
3 4CSD MFU 1.47059
4 3NOJ PYR 1.68067
5 3DER ALA LYS 2.02899
6 3KJS NAP 2.25352
7 2WOX NDP 2.25352
8 6HTO 5AD 2.25352
9 6HTO MET 2.25352
10 3QJ4 FAD 2.63158
11 1KNR FAD 2.8169
12 2IVN ANP 3.0303
13 5J6Y BGC 3.19149
14 5J6Y GLC 3.19149
15 2ZXI FAD 3.38028
16 1OBD AMP 3.59477
17 2VTD LKM 3.66197
18 3AB1 FAD 3.94366
19 3FPZ AHZ 3.98773
20 1HSR BHO 4.06977
21 2FMD MAN MAN 4.16667
22 4UP4 GAL NAG 4.22535
23 2GJN NIS 4.26829
24 1LES GLC FRU 4.41989
25 6F7X MFU 4.44444
26 1TUF AZ1 5.35211
27 4TQK NAG 5.6338
28 4A4X JUP 6.81004
29 4BJH DOR 7.04225
30 6G5J EM8 7.27273
31 1KZN CBN 8.78049
32 4J56 FAD 9.64912
33 1OFS SUC 10.4167
34 4GUS FAD 10.9859
35 4YAG NAI 11.0727
36 5OWC AYZ 12.2951
37 5ECP ATP 14.3498
38 6APF CIT 24.1993
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