Receptor
PDB id Resolution Class Description Source Keywords
5AF7 1.89 Å EC: 3.13.1.4 3-SULFINOPROPIONYL-COENZYME A (3SP-COA) DESULFINASE FROM ADVENELLA MIMIGARDEFORDENSIS DPN7T: CRYSTAL STRUCTURE AND F UNCTION OF A DESULFINASE WITH AN ACYL-COA DEHYDROGENASE FO LD. NATIVE CRYSTAL STRUCTURE ADVENELLA MIMIGARDEFORDENSIS DPN7 HYDROLASE DESULFINASE ACYL-COA DEHYDROGENASE 3-SULFINOPROCOENZYME A FLAVIN ADENINE DINUCLEOTIDE
Ref.: 3-SULFINOPROPIONYL-COENZYME A (3SP-COA) DESULFINASE ADVENELLA MIMIGARDEFORDENSIS DPN7(T): CRYSTAL STRUC FUNCTION OF A DESULFINASE WITH AN ACYL-COA DEHYDROG FOLD. ACTA CRYSTALLOGR.,SECT.D V. 71 1360 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD B:410;
A:410;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL A:510;
B:510;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AHS 2.3 Å EC: 3.13.1.4 3-SULFINOPROPIONYL-COENZYME A (3SP-COA) DESULFINASE FROM ADV MIMGARDEFORDENSIS DPN7T: HOLO CRYSTAL STRUCTURE WITH THE SUA NALOG SUCCINYL-COA ADVENELLA MIMIGARDEFORDENSIS DPN7 OXIDOREDUCTASE
Ref.: 3-SULFINOPROPIONYL-COENZYME A (3SP-COA) DESULFINASE ADVENELLA MIMIGARDEFORDENSIS DPN7(T): CRYSTAL STRUC FUNCTION OF A DESULFINASE WITH AN ACYL-COA DEHYDROG FOLD. ACTA CRYSTALLOGR.,SECT.D V. 71 1360 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (18)
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 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
18 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AHS; Ligand: SIN; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 5ahs.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M48 FRG 0.00734 0.41424 None
2 3V2Q PLM 0.04181 0.40049 None
3 1RC0 KT5 0.04674 0.40146 2.39234
4 5K13 6Q7 0.02433 0.40561 2.43902
5 5DMZ ADP 0.01893 0.4046 2.46575
6 5IR4 ZPE 0.04156 0.41096 2.49377
7 5HTX ADP 0.01219 0.40957 2.49377
8 2Q4W FAD 0.02572 0.41544 2.99252
9 5L53 NAP 0.0179 0.41521 3.08642
10 3L1N PLM 0.004912 0.42534 3.09278
11 3QCP FAD 0.03821 0.40501 3.2419
12 5G4R LF1 0.01686 0.40325 3.38983
13 2ALG HP6 0.01273 0.42138 4.34783
14 2ALG DAO 0.01273 0.42138 4.34783
15 3KRL KRL 0.02601 0.40461 4.47761
16 1RF6 S3P 0.03134 0.40513 4.48878
17 1RF6 GPJ 0.03134 0.40513 4.48878
18 1NV8 MEQ 0.03748 0.404 4.57746
19 1NV8 SAM 0.03748 0.404 4.57746
20 2C91 NAP 0.04726 0.40276 4.73373
21 4NG2 OHN 0.02249 0.4088 4.8913
22 4ZBR NPS 0.04185 0.40282 4.98753
23 4G31 0WH 0.0424 0.40441 5.35117
24 4U31 MVP 0.04093 0.40201 5.73566
25 3QP8 HL0 0.006656 0.43058 5.97826
26 3T58 FAD 0.0458 0.40378 5.98504
27 5CSD ACD 0.006644 0.45157 6.28931
28 4JD3 COA 0.0491 0.40742 7.08215
29 5LWY OLA 0.009487 0.42002 10.2804
30 2C0U FAD NBT 0.02444 0.42061 41.8953
31 3D9F FAD 0.01041 0.45561 44.389
32 3D9F N6C 0.01041 0.45561 44.389
Pocket No.: 2; Query (leader) PDB : 5AHS; Ligand: FAD; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 5ahs.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2UUU PL3 0.03337 0.4016 2.24439
2 2UUU FAD 0.03337 0.4016 2.24439
3 5AYF C7H 0.01375 0.40299 3.04183
4 4D42 NAP 0.03233 0.40015 3.19149
5 4D42 W0I 0.03233 0.40015 3.19149
6 4R6W PC 0.02653 0.40568 3.87597
7 5MR6 FAD 0.002081 0.4248 3.99003
8 1U8V FAD 0.00001715 0.53318 4.2394
9 1SR7 MOF 0.01118 0.40467 5.40541
10 2DDH HXD 0.003866 0.44033 12.4688
11 2DDH FAD 0.02037 0.42121 12.4688
12 1W07 FAD 0.00002737 0.52866 13.9651
13 4XVX P33 FDA 0.00000009105 0.63706 20.0514
14 4XVX P6G FDA 0.0000001124 0.63099 20.0514
15 4KCF FMN 0.0002662 0.4341 36.6584
16 4X28 FDA 0.00004105 0.513 38.3378
17 2C0U FAD NBT 0.0000429 0.52123 41.8953
18 1R2J FAD 0.0000000005926 0.66189 42.0765
19 3MKH FAD 0.00001314 0.54156 42.394
20 3B96 FAD 0.0002433 0.52061 42.6434
21 3D9F N6C 0.000009164 0.56837 44.389
22 3D9F FAD 0.000009164 0.56837 44.389
Pocket No.: 3; Query (leader) PDB : 5AHS; Ligand: FAD; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 5ahs.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V49 PK0 0.006109 0.41133 6.39098
2 3DJL FAD 0.03127 0.44296 26.4339
Pocket No.: 4; Query (leader) PDB : 5AHS; Ligand: COA; Similar sites found: 13
This union binding pocket(no: 4) in the query (biounit: 5ahs.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IEE AGS 0.03055 0.40737 1.49626
2 1U8V FAD 0.0002295 0.44549 4.2394
3 2GMM MAN MAN 0.03749 0.40523 7.53968
4 1W07 FAD 0.0003235 0.44393 13.9651
5 4XVX P33 FDA 0.000002202 0.523 20.0514
6 4XVX P6G FDA 0.000002384 0.51995 20.0514
7 4X28 FDA 0.00041 0.43317 38.3378
8 2C0U FAD NBT 0.0002932 0.44684 41.8953
9 1R2J FAD 0.000000002462 0.52615 42.0765
10 3MKH FAD 0.0001578 0.45443 42.394
11 3B96 FAD 0.004457 0.43026 42.6434
12 3D9F N6C 0.0001014 0.47936 44.389
13 3D9F FAD 0.0001014 0.47936 44.389
Pocket No.: 5; Query (leader) PDB : 5AHS; Ligand: COA; Similar sites found: 40
This union binding pocket(no: 5) in the query (biounit: 5ahs.bio6) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RKN LP3 0.008831 0.4003 None
2 1FCH TYR GLN SER LYS LEU 0.01092 0.40396 1.63043
3 1M13 HYF 0.02306 0.40274 1.89873
4 2OBD PCW 0.01906 0.40559 2.49377
5 1QZR ANP 0.008938 0.41607 2.74314
6 1QZR CDX 0.03904 0.41517 2.74314
7 3ABA FLI 0.01369 0.41378 2.74314
8 1YKI FMN 0.01817 0.40779 2.76498
9 1DMH LIO 0.03011 0.4061 2.89389
10 4B7P 9UN 0.02982 0.4097 3.04348
11 5JNN 6LM 0.01006 0.41061 3.15789
12 5G5W R8C 0.0197 0.40108 3.21429
13 3LLI FAD 0.01484 0.40698 3.44828
14 1GEG GLC 0.02999 0.40372 3.51562
15 4P6X HCY 0.02581 0.40148 3.52941
16 4ZOM 4Q3 0.03229 0.4229 4
17 3G08 FEE 0.03647 0.41043 4.0404
18 3VRV YSD 0.003692 0.45742 4.05904
19 2AIB ERG 0.01421 0.40649 4.08163
20 3ET3 ET1 0.01184 0.40231 4.10959
21 3FUR Z12 0.01671 0.4225 4.41176
22 5C2H 4PX 0.02535 0.40707 4.41989
23 3G9E RO7 0.01127 0.42026 4.42804
24 5B4B LP5 0.01418 0.41057 4.83871
25 4ZBR DIF 0.02616 0.40119 4.98753
26 4ZBR NPS 0.02481 0.40119 4.98753
27 4M73 M72 0.006687 0.4358 5.04451
28 4M73 SAH 0.01179 0.42257 5.04451
29 3QUZ QUV 0.0493 0.40221 5.26316
30 2ZCQ B65 0.02829 0.4092 5.80205
31 4OAS 2SW 0.01656 0.40855 6.25
32 5L2J 6UL 0.0483 0.40967 6.33333
33 3K3K A8S 0.002228 0.43591 6.63507
34 5DLY 5D7 0.005804 0.44093 6.76692
35 3KDU NKS 0.02193 0.41812 7.58123
36 3FEI CTM 0.01587 0.40128 7.86517
37 5AAV GW5 0.009477 0.44139 9.12698
38 3JRS A8S 0.004804 0.41446 12.9808
39 3KDJ A8S 0.008929 0.40617 13.3663
40 3E2M E2M 0.01135 0.43736 14.5946
Pocket No.: 6; Query (leader) PDB : 5AHS; Ligand: FAD; Similar sites found: 5
This union binding pocket(no: 6) in the query (biounit: 5ahs.bio6) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S2U UD1 0.006917 0.40073 6.0274
2 2AX9 BHM 0.01934 0.40239 6.64062
3 4P8K 38C 0.02282 0.40736 8.72818
4 4P8K FAD 0.02282 0.40736 8.72818
5 3B96 MYA 0.02144 0.40388 42.6434
Pocket No.: 7; Query (leader) PDB : 5AHS; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5ahs.bio4) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5AHS; Ligand: COA; Similar sites found: 10
This union binding pocket(no: 8) in the query (biounit: 5ahs.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OC2 TDX 0.03926 0.40773 2.01149
2 1OC2 NAD 0.03926 0.40773 2.01149
3 3QCQ 3Q0 0.03787 0.4206 2.88462
4 1T27 PCW 0.02962 0.40418 2.95203
5 5C2H 4XU 0.02019 0.40338 4.41989
6 1EWF PC1 0.02464 0.40633 5.23691
7 1P18 PRP 0.01289 0.40199 10.8597
8 1P18 7HP 0.01289 0.40199 10.8597
9 1UUO ORO 0.03852 0.40683 11.0215
10 1UUO FMN 0.03852 0.40683 11.0215
Pocket No.: 9; Query (leader) PDB : 5AHS; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5ahs.bio2) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5AHS; Ligand: COA; Similar sites found: 1
This union binding pocket(no: 10) in the query (biounit: 5ahs.bio2) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWU 20U 0.02624 0.40223 11.7647
Pocket No.: 11; Query (leader) PDB : 5AHS; Ligand: FAD; Similar sites found: 1
This union binding pocket(no: 11) in the query (biounit: 5ahs.bio5) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GPE FAD 0.02712 0.40349 8.4788
Pocket No.: 12; Query (leader) PDB : 5AHS; Ligand: COA; Similar sites found: 9
This union binding pocket(no: 12) in the query (biounit: 5ahs.bio5) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V58 LZJ 0.04389 0.40264 1.49626
2 1MO9 KPC 0.04758 0.42088 2.24439
3 3WGT FAD 0.0364 0.41083 2.59366
4 3WGT QSC 0.03759 0.41083 2.59366
5 3EBL GA4 0.009674 0.41202 3.56164
6 4G31 0WH 0.02012 0.41032 5.35117
7 2DSA HPX 0.02114 0.40034 5.41872
8 2DSA GSH 0.02259 0.40034 5.41872
9 2ZSH GA3 0.0127 0.40638 8.18182
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