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Receptor
PDB id Resolution Class Description Source Keywords
1UKW 2.4 Å EC: 1.3.99.3 CRYSTAL STRUCTURE OF MEDIUM-CHAIN ACYL-COA DEHYDROGENASE FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS OXIDOREDUCTASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS MEDIUM-CHAIN ACYL-COA DEHYDROGENASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO B:411;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
FAD A:420;
B:421;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UKW 2.4 Å EC: 1.3.99.3 CRYSTAL STRUCTURE OF MEDIUM-CHAIN ACYL-COA DEHYDROGENASE FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS OXIDOREDUCTASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS MEDIUM-CHAIN ACYL-COA DEHYDROGENASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% 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 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 6AF6 - PRO GLY n/a n/a
16 5ZW2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 5ZW7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
18 5ZW8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
19 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
22 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UKW; Ligand: FAD; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 1ukw.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1GPM AMP 1.58311
2 5KWW 6YA 1.58311
3 3V49 PK0 1.8797
4 4NOS H4B 2.37467
5 4NOS H2B 2.37467
6 6BR8 PGV 2.38095
7 1U8V FAD 2.63852
8 6DZN AE3 2.8169
9 3IHB GLU 3.16623
10 5IDB BMA 3.52113
11 5IDB MAN 3.52113
12 2XN3 ID8 4.37318
13 5MR6 FAD 4.48549
14 4IBF 1D5 4.65116
15 4FK7 P34 4.80349
16 3ZJX BOG 4.84429
17 1II5 GLU 5.15021
18 1NU4 MLA 5.15464
19 3UDG TMP 6.31229
20 2YYJ 4HP 7.12401
21 2YYJ FAD 7.12401
22 4CU1 H4B 8.17942
23 1B74 DGN 8.26772
24 5EHS 5OY 9.70149
25 5EHS 2JJ 9.70149
26 4ZDM GLY 10.728
27 4WCX MET 11.3456
28 5D63 FUC GLA GLA 12.628
29 3RHC GSH 21.2389
30 5Y9D FAD 25.3298
31 3DJL FAD 34.5646
32 5YS9 FAD 35.8839
33 2DDH HXD 36.4116
34 2DDH FAD 36.4116
35 4Y9J FAD 38.2586
36 4Y9J UCC 38.2586
37 4KCF FMN 39.314
38 4XVX P33 FDA 39.8417
39 4XVX P6G FDA 39.8417
40 4X28 FDA 43.2718
41 3MKH FAD 44.8549
42 2C0U FAD NBT 46.438
43 1R2J FAD 46.9945
44 3D9F FAD 47.2296
45 3D9F N6C 47.2296
Pocket No.: 2; Query (leader) PDB : 1UKW; Ligand: FAD; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 1ukw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2WQ4 SFU 1.28205
2 1NSA BEN 2.11082
3 4XDA ADP 2.26537
4 4RKK GLC GLC GLC GLC GLC GLC 2.71084
5 2QLU ADE 2.86624
6 2HIM ASN 3.07263
7 4KQP GLN 3.44828
8 5YIZ EF2 3.6036
9 5YJ1 6EL 3.6036
10 5YJ0 EF2 3.6036
11 4TVD BGC 3.69393
12 5KZV HCD 3.93701
13 2X1L MET 3.95778
14 3TW1 AHN 4.64135
15 3HP8 SUC 6.36364
16 4JCA CIT 7.18563
Pocket No.: 3; Query (leader) PDB : 1UKW; Ligand: FAD; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 1ukw.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5MB4 NAG 2.11082
2 5A96 GTP 4.01606
3 4RF7 ARG 4.22164
4 4GKY MAN 5.5409
5 3UKR CKH 8.92857
Pocket No.: 4; Query (leader) PDB : 1UKW; Ligand: FAD; 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: 1ukw.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UKW; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 1ukw.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3IB1 IMN 4.05797
Pocket No.: 6; Query (leader) PDB : 1UKW; Ligand: FAD; 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: 1ukw.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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