Receptor
PDB id Resolution Class Description Source Keywords
1W6U 1.75 Å EC: 1.3.1.34 STRUCTURE OF HUMAN DECR TERNARY COMPLEX HOMO SAPIENS DIENOYL COA-REDUCTASE SHORT CHAIN DEHYDROGENASE BETA- OXIDATION NADP OXIDOREDUCTASE REDUCTASE
Ref.: STRUCTURE AND REACTIVITY OF HUMAN MITOCHONDRIAL 2,4-DIENOYL-COA REDUCTASE: ENZYME-LIGAND INTERACTIONS IN A DISTINCTIVE SHORT-CHAIN REDUCTASE ACTIVE SITE J.BIOL.CHEM. V. 280 3068 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HXC A:1330;
B:1331;
C:1330;
D:1329;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
865.677 C27 H46 N7 O17 P3 S CCCCC...
NAP A:1329;
B:1330;
C:1329;
D:1328;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W6U 1.75 Å EC: 1.3.1.34 STRUCTURE OF HUMAN DECR TERNARY COMPLEX HOMO SAPIENS DIENOYL COA-REDUCTASE SHORT CHAIN DEHYDROGENASE BETA- OXIDATION NADP OXIDOREDUCTASE REDUCTASE
Ref.: STRUCTURE AND REACTIVITY OF HUMAN MITOCHONDRIAL 2,4-DIENOYL-COA REDUCTASE: ENZYME-LIGAND INTERACTIONS IN A DISTINCTIVE SHORT-CHAIN REDUCTASE ACTIVE SITE J.BIOL.CHEM. V. 280 3068 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1W6U - NAP C21 H28 N7 O17 P3 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 5 families.
1 1W6U - NAP C21 H28 N7 O17 P3 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 5 families.
1 1W6U - NAP C21 H28 N7 O17 P3 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: 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 : 1W6U; Ligand: NAP; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 1w6u.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2GN4 UD1 8.9404
2 2GN4 NDP 8.9404
3 2DKN NAI 20
4 1XSE NDP 25.7627
5 2BD0 NAP 27.0492
6 2GDZ NAD 28.1457
7 4OSP NAP 33.1126
8 4KWI 1TJ 34.4371
9 4KWI NAP 34.4371
10 5GWT SIN 35.6115
11 5GWT NAD 35.6115
12 5O42 NAD 35.7664
13 5O42 BGC 35.7664
14 5O42 9JW 35.7664
15 3GEG NAD 36.4238
16 3ZV6 NAD 37.0107
17 3ZV6 4HB 37.0107
18 5B4T 3HR 37.4172
19 5B4T NAD 37.4172
20 2CFC NAD 39.2
21 1EDO NAP 39.3443
22 5OVK NDP 39.404
23 4NBT NAD 39.404
24 5OVL NAP 39.404
25 1G0N PHH 39.576
26 1G0N NDP 39.576
27 1U7T TDT 39.8467
28 1U7T NAD 39.8467
29 3SJ7 NDP 40.0794
30 2BGM NAJ 40.2878
31 3V1U NAD 41.0596
32 2WSB NAD 41.3386
33 6F9Q NAD 41.9118
34 2B4Q NAP 42.3913
35 1X1T NAD 44.2308
36 3AY6 NAI 44.2379
37 3AY6 BGC 44.2379
38 1ZK4 NAP 45.8167
39 1ZK4 AC0 45.8167
40 3NUG NAD 48.583
Pocket No.: 2; Query (leader) PDB : 1W6U; Ligand: NAP; 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: 1w6u.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W6U; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1w6u.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W6U; 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: 4) in the query (biounit: 1w6u.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1W6U; 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: 5) in the query (biounit: 1w6u.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1W6U; 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: 6) in the query (biounit: 1w6u.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1W6U; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1w6u.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1W6U; 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: 8) in the query (biounit: 1w6u.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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