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Receptor
PDB id Resolution Class Description Source Keywords
1U8V 1.6 Å EC: 4.2.1.120 CRYSTAL STRUCTURE OF 4-HYDROXYBUTYRYL-COA DEHYDRATASE FROM C AMINOBUTYRICUM: RADICAL CATALYSIS INVOLVING A [4FE-4S] CLUSF LAVIN CLOSTRIDIUM AMINOBUTYRICUM ALFA-HELIXES BETA-STRANDS LYASE ISOMERASE
Ref.: CRYSTAL STRUCTURE OF 4-HYDROXYBUTYRYL-COA DEHYDRATA RADICAL CATALYSIS INVOLVING A [4FE-4S] CLUSTER AND PROC.NATL.ACAD.SCI.USA V. 101 15645 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:492;
B:492;
C:492;
D:492;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SF4 A:491;
B:491;
C:491;
D:491;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U8V 1.6 Å EC: 4.2.1.120 CRYSTAL STRUCTURE OF 4-HYDROXYBUTYRYL-COA DEHYDRATASE FROM C AMINOBUTYRICUM: RADICAL CATALYSIS INVOLVING A [4FE-4S] CLUSF LAVIN CLOSTRIDIUM AMINOBUTYRICUM ALFA-HELIXES BETA-STRANDS LYASE ISOMERASE
Ref.: CRYSTAL STRUCTURE OF 4-HYDROXYBUTYRYL-COA DEHYDRATA RADICAL CATALYSIS INVOLVING A [4FE-4S] CLUSTER AND PROC.NATL.ACAD.SCI.USA V. 101 15645 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 1U8V - 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 1 families.
1 1U8V - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% 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 1U8V - 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 : 1U8V; Ligand: FAD; Similar sites found with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 1u8v.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO5 PIH None
3 3WXL ADP 1.02041
4 4TQK NAG 1.47783
5 2D3N GLC GLC GLC 1.64948
6 4RF7 ARG 1.83673
7 4CP8 MLI 1.84805
8 6ES9 FAD 2.04082
9 4XDY HIO 2.07101
10 3CHT 4NB 2.08333
11 4XNV BUR 2.13777
12 3VCA PRO 2.18447
13 4KCF FMN 2.20264
14 2V7B BEZ 2.2449
15 5LX9 OLB 2.28013
16 3IX1 NFM 2.31788
17 1BUC FAD 2.34987
18 3IR1 MET 2.44898
19 5OSW DIU 2.44898
20 1FTH A3P 2.45902
21 2HZL PYR 2.46575
22 4DVE BTN 2.52525
23 1UKW FAD 2.63852
24 1EGD FAD 2.77778
25 5Y9D FAD 2.85714
26 3AQT RCO 2.85714
27 4XVX P33 FDA 3.08483
28 2Y7P SAL 3.21101
29 1EQ2 ADQ 3.22581
30 4R5Z SIN 3.26975
31 4UMJ BFQ 3.37838
32 5V3Y 5V8 3.4965
33 2C0U FAD NBT 3.64465
34 3D9F N6C 3.65297
35 3D9F FAD 3.65297
36 2R0N FAD 3.80711
37 2R0N TGC 3.80711
38 1R2J FAD 3.82514
39 4RYV ZEA 3.87097
40 2YFB SIN 3.87597
41 5YS9 FAD 4.08163
42 4K79 GAL A2G 4.09091
43 4L1F FAD 4.17755
44 4MRP GSH 4.23453
45 5AHS FAD 4.2394
46 5AHS COA 4.2394
47 6MB9 NMY 4.37956
48 1DMH MCT 4.50161
49 5N6N SUC 4.58333
50 1QGQ UDP 4.70588
51 2YLD CMO 4.72441
52 2FUE M1P 4.96183
53 3MKH FAD 5.02283
54 4CFS HQD 5.22648
55 4Y9J FAD 5.5102
56 4Y9J UCC 5.5102
57 5OCA 9QZ 5.55556
58 1RX0 FAD 5.59796
59 5F90 LMR 5.76923
60 6BR8 PGV 5.95238
61 5ZW7 FAD 5.97015
62 4K90 MLA 6.04651
63 5MR6 FAD 6.05327
64 5NM7 GLY 6.39098
65 4URX FK1 6.48649
66 6BVM EBV 6.58683
67 6BVK EAV 6.58683
68 1IG0 VIB 7.21003
69 3KP6 SAL 7.28477
70 4UCC ZKW 7.29614
71 5N9X THR 7.34694
72 1UYY BGC BGC 7.63359
73 4WGF HX2 7.80488
74 2BCG GER 9.27152
75 6HT0 GQ8 10.3226
76 4X28 FDA 10.5
77 3PFD FDA 10.687
78 5YIZ EF2 10.8108
79 5YJ1 6EL 10.8108
80 5YJ0 EF2 10.8108
81 3RMK BML 10.8434
82 2MSB NAG BMA MAN MAN MAN MAN MAN 11.3043
83 5W97 CHD 11.7647
84 1MT1 AG2 12.3894
85 1O6B ADP 12.426
86 1N13 AG2 13.2743
87 2QQC AG2 13.3929
88 1UDY FAD 14.6465
89 1UDY CS8 14.6465
90 1T0S BML 15.1163
91 2Q1A 2KT 15.6997
92 1JQI FAD 15.7216
93 2Y69 CHD 16.4474
94 1FWV SGA MAG FUC 17.1642
95 1ZEI CRS 18.8679
96 1VBO MAN MAN MAN 22.8188
97 3MMH SME 31.7365
98 2YYJ FAD 42.4116
99 2YYJ 4HP 42.4116
Pocket No.: 2; Query (leader) PDB : 1U8V; Ligand: FAD; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 1u8v.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3VGL BGC 1.86916
2 3I9U DTU 2.6616
3 6EK3 OUL 2.71493
4 4J4V SVR 2.82258
5 1J78 OLA 3.27511
6 3GXA MET 3.63636
7 5WBF LAC 3.7037
8 2CBZ ATP 3.79747
9 2CIX CEJ 4.01338
10 4KVL PLM 4.08163
11 5KOH HCA 4.28571
12 1J2Z SOG 4.81482
13 3LA3 2FT 4.93827
14 4LOC OXM 5.30612
15 3CQ5 PMP 5.42005
16 2FDW D3G 5.46218
17 4GKY MAN 6.13027
18 4AF5 CIT 6.84211
19 2F7A BEZ 6.89655
20 1HSL HIS 7.56302
21 2XKO AKG 7.86517
22 2P3V SRT 8.59375
23 2RC8 DSN 11.5646
24 5ZCO CHD 11.7647
Pocket No.: 3; Query (leader) PDB : 1U8V; Ligand: FAD; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1u8v.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKK 308 None
2 3B96 FAD 2.04082
3 1NX9 AIC 2.2449
4 3HZL 6PC 3.27456
5 1W31 SHO 4.67836
6 4O08 PO6 4.98442
7 5N26 CPT 7.14286
8 5WZU 7W3 10.5691
Pocket No.: 4; Query (leader) PDB : 1U8V; Ligand: FAD; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 1u8v.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1SJD NPG 1.63043
2 5MB4 NDG 1.99501
3 3NB0 G6P 3.06122
4 1PCA CIT 3.22581
5 3W68 4PT 3.38346
6 3UDG TMP 4.65116
7 5XJ7 87O 4.97512
8 3ZUY TCH 6.53061
9 2GWH PCI 7.38255
10 2JBM SRT 9.699
11 4O4Z N2O 9.74026
12 3DG6 MUC 11.1717
13 1OYJ GSH 12.987
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