Receptor
PDB id Resolution Class Description Source Keywords
3V1U 2.5 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF A BETA-KETOACYL REDUCTASE FABG4 FROM MYCOBACTERIUM TUBERCULOSIS H37RV COMPLEXED WITH NAD+ AND HEA T 2.5 ANGSTROM RESOLUTION MYCOBACTERIUM TUBERCULOSIS ROSSMANN FOLD KETOREDUCTASE HIGH MOLECULAR WEIGHT FABG(HMWOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HEXANOYL-COA BOUND TO BETA-KET REDUCTASE FABG4 OF MYCOBACTERIUM TUBERCULOSIS BIOCHEM.J. V. 450 127 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HXC A:502;
Valid;
none;
submit data
865.677 C27 H46 N7 O17 P3 S CCCCC...
NAD A:501;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
ZPG A:503;
Invalid;
none;
submit data
424.569 C21 H44 O8 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V1U 2.5 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF A BETA-KETOACYL REDUCTASE FABG4 FROM MYCOBACTERIUM TUBERCULOSIS H37RV COMPLEXED WITH NAD+ AND HEA T 2.5 ANGSTROM RESOLUTION MYCOBACTERIUM TUBERCULOSIS ROSSMANN FOLD KETOREDUCTASE HIGH MOLECULAR WEIGHT FABG(HMWOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HEXANOYL-COA BOUND TO BETA-KET REDUCTASE FABG4 OF MYCOBACTERIUM TUBERCULOSIS BIOCHEM.J. V. 450 127 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3V1U - 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 12 families.
1 3V1U - 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 3 families.
1 3V1U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXC; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 MFK 0.945736 1
4 UCC 0.945736 1
5 MYA 0.945736 1
6 DCC 0.945736 1
7 5F9 0.945736 1
8 ST9 0.945736 1
9 BCO 0.898438 0.977528
10 GRA 0.878788 0.955556
11 1HE 0.869231 0.956044
12 1VU 0.868217 0.988764
13 SCA 0.856061 0.955556
14 YNC 0.855072 0.945055
15 3HC 0.854962 0.966292
16 IVC 0.854962 0.966292
17 CS8 0.846715 0.988889
18 MLC 0.840909 0.955556
19 HDC 0.84058 1
20 ACO 0.837209 0.988764
21 HGG 0.835821 0.955556
22 CAA 0.834586 0.966292
23 3KK 0.824427 0.977528
24 COS 0.821705 0.934066
25 CAO 0.821705 0.923913
26 OXK 0.818182 0.955556
27 FAQ 0.816176 0.955556
28 0T1 0.8125 0.955056
29 CO6 0.81203 0.977528
30 2MC 0.80597 0.935484
31 TGC 0.804348 0.945055
32 MC4 0.801471 0.925532
33 FYN 0.796992 0.955056
34 DCA 0.796875 0.955056
35 MRR 0.795775 1
36 MRS 0.795775 1
37 COO 0.794118 0.955556
38 MCA 0.794118 0.966667
39 SOP 0.791045 0.955556
40 COK 0.791045 0.934066
41 UOQ 0.788732 0.977778
42 NHM 0.788732 0.977778
43 NHW 0.788732 0.977778
44 0ET 0.787234 0.977778
45 CMC 0.785185 0.934066
46 8Z2 0.784722 0.988889
47 COA 0.784615 0.955056
48 BYC 0.782609 0.955556
49 IRC 0.782609 0.966292
50 1GZ 0.782609 0.945055
51 COW 0.782609 0.945055
52 30N 0.780303 0.876289
53 AMX 0.780303 0.94382
54 CAJ 0.779412 0.955556
55 BCA 0.776978 0.945055
56 CMX 0.774436 0.933333
57 A1S 0.773723 0.955556
58 2NE 0.77305 0.934783
59 3CP 0.769784 0.934066
60 COF 0.769784 0.913979
61 ETB 0.769231 0.922222
62 HAX 0.762963 0.913043
63 2CP 0.76259 0.945055
64 SCO 0.761194 0.933333
65 1CZ 0.760563 0.945055
66 2KQ 0.757143 0.977778
67 FCX 0.755556 0.903226
68 FAM 0.755556 0.913043
69 SCD 0.753623 0.933333
70 MCD 0.751825 0.955556
71 CA6 0.751825 0.887755
72 4CA 0.751773 0.923913
73 NMX 0.746377 0.865979
74 WCA 0.744828 0.934783
75 4KX 0.739726 0.924731
76 CCQ 0.736111 0.935484
77 CIC 0.736111 0.934066
78 4CO 0.731034 0.923913
79 0FQ 0.731034 0.934066
80 DAK 0.72973 0.924731
81 PLM COA 0.726027 0.966667
82 COA PLM 0.726027 0.966667
83 01A 0.726027 0.894737
84 HFQ 0.722973 0.913979
85 1CV 0.721088 0.955556
86 CA8 0.72028 0.868687
87 YE1 0.71831 0.923077
88 1HA 0.717105 0.934783
89 NHQ 0.715232 0.944444
90 UCA 0.71519 0.977778
91 S0N 0.712329 0.913043
92 01K 0.701299 0.955556
93 F8G 0.696774 0.93617
94 CA3 0.687898 0.934066
95 COT 0.685897 0.934066
96 7L1 0.685714 0.988764
97 CA5 0.666667 0.894737
98 CO7 0.659864 0.955556
99 93P 0.652439 0.923913
100 93M 0.642857 0.923913
101 COD 0.637681 0.94382
102 HMG 0.612903 0.923077
103 4BN 0.606742 0.93617
104 5TW 0.606742 0.93617
105 OXT 0.60452 0.93617
106 JBT 0.598901 0.916667
107 BSJ 0.566667 0.904255
108 ASP ASP ASP ILE CMC NH2 0.54023 0.913043
109 191 0.534591 0.887755
110 PAP 0.527559 0.775281
111 RFC 0.497076 0.956044
112 SFC 0.497076 0.956044
113 PPS 0.492424 0.721649
114 ACE SER ASP ALY THR NH2 COA 0.489474 0.913043
115 A3P 0.480315 0.764045
116 0WD 0.477124 0.755319
117 PTJ 0.4375 0.833333
118 1ZZ 0.4375 0.866667
119 OMR 0.431373 0.877778
120 PUA 0.425926 0.784946
121 3AM 0.421875 0.752809
122 PAJ 0.41958 0.844444
123 YLB 0.419355 0.888889
124 MDE 0.418848 0.978022
125 A22 0.415493 0.777778
126 S2N 0.412587 0.688889
127 YLP 0.409091 0.888889
128 A2D 0.409091 0.766667
129 3OD 0.408163 0.788889
130 ATR 0.405797 0.764045
131 AGS 0.405797 0.791209
132 SAP 0.405797 0.791209
133 NA7 0.40411 0.820225
134 LAQ 0.402597 0.806452
135 PSR 0.401515 0.674157
136 WAQ 0.401361 0.822222
137 ADP 0.4 0.786517
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V1U; Ligand: HXC; 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: 3v1u.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3V1U; Ligand: HXC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3v1u.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3V1U; Ligand: NAD; Similar sites found with APoc: 42
This union binding pocket(no: 3) in the query (biounit: 3v1u.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1XSE NDP 7.45763
2 5L53 NAP 13.8889
3 4YAC NAI 29.9663
4 3O26 NDP 32.4759
5 3ZV6 NAD 33.8078
6 3ZV6 4HB 33.8078
7 1H5Q NAP 34.3396
8 1ZEM NAD 35.1145
9 2GDZ NAD 38.9513
10 1FK8 NAD 39.2996
11 4FC7 COA 39.3502
12 4FC7 NAP 39.3502
13 1W73 NAP 39.7351
14 1W8D NAP 39.7351
15 2CFC NAD 40
16 4ITU NAI 40.5204
17 5GWT NAD 40.6475
18 3O03 NAP 40.8935
19 1W6U NAP 41.0596
20 3GEG NAD 41.2955
21 1IY8 NAD 41.573
22 5O42 NAD 41.6058
23 5O42 9JW 41.6058
24 5O42 BGC 41.6058
25 1E3W NAD 41.7625
26 1E6W NAD 41.9231
27 1AE1 NAP 42.8571
28 2DKN NAI 43.5294
29 5THQ NDP 43.75
30 2BGM NAJ 43.8849
31 1NFQ NAI 44.6154
32 4OSP NAP 45.2471
33 5WUW NAP 45.6446
34 1U7T NAD 46.7433
35 6F9Q NAD 47.0588
36 1GEE NAD 47.1264
37 2EWM NAD 47.3896
38 3NUG NAD 48.1781
39 4FN4 NAD 48.4252
40 1GEG NAD 49.2188
41 4ZA2 NAD 49.4071
42 3A28 NAD 49.6124
43 4QED NAP 50
Pocket No.: 4; Query (leader) PDB : 3V1U; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3v1u.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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