-->
Receptor
PDB id Resolution Class Description Source Keywords
1SG4 1.3 Å EC: 5.3.3.8 CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL DELTA3-DELTA2- ENOYL-COA ISOMERASE HOMO SAPIENS CROTONASE FOLD ISOMERASE
Ref.: THE 1.3 A CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL DELTA3-DELTA2-ENOYL-COA ISOMERASE SHOWS A NOVEL MODE OF BINDING FOR THE FATTY ACYL GROUP. J.MOL.BIOL. V. 342 1197 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO8 B:701;
Valid;
none;
submit data
893.73 C29 H50 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SG4 1.3 Å EC: 5.3.3.8 CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL DELTA3-DELTA2- ENOYL-COA ISOMERASE HOMO SAPIENS CROTONASE FOLD ISOMERASE
Ref.: THE 1.3 A CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL DELTA3-DELTA2-ENOYL-COA ISOMERASE SHOWS A NOVEL MODE OF BINDING FOR THE FATTY ACYL GROUP. J.MOL.BIOL. V. 342 1197 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1SG4 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XX4 - BAM C7 H9 N2 c1ccc(cc1)....
2 1SG4 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XX4 - BAM C7 H9 N2 c1ccc(cc1)....
2 1SG4 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CO8; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 CO8 1 1
2 5F9 0.992126 1
3 ST9 0.992126 1
4 UCC 0.992126 1
5 MFK 0.992126 1
6 DCC 0.992126 1
7 MYA 0.992126 1
8 HXC 0.953125 1
9 BCO 0.884615 0.977528
10 YNC 0.869565 0.945055
11 HDC 0.868613 1
12 GRA 0.865672 0.955556
13 1HE 0.856061 0.956044
14 1VU 0.854962 0.988764
15 SCA 0.843284 0.955556
16 IVC 0.842105 0.966292
17 3HC 0.842105 0.966292
18 CS8 0.834532 0.988889
19 MLC 0.828358 0.955556
20 ACO 0.824427 0.988764
21 HGG 0.823529 0.955556
22 MRS 0.822695 1
23 MRR 0.822695 1
24 CAA 0.822222 0.966292
25 UOQ 0.815603 0.977778
26 NHM 0.815603 0.977778
27 NHW 0.815603 0.977778
28 0ET 0.814286 0.977778
29 3KK 0.81203 0.977528
30 8Z2 0.811189 0.988889
31 COS 0.80916 0.934066
32 CAO 0.80916 0.923913
33 OXK 0.80597 0.955556
34 FAQ 0.804348 0.955556
35 0T1 0.8 0.955056
36 CO6 0.8 0.977528
37 2MC 0.794118 0.935484
38 TGC 0.792857 0.945055
39 FYN 0.785185 0.955056
40 DCA 0.784615 0.955056
41 COO 0.782609 0.955556
42 MCA 0.782609 0.966667
43 COK 0.779412 0.934066
44 SOP 0.779412 0.955556
45 MC4 0.776978 0.925532
46 CMC 0.773723 0.934066
47 COA 0.772727 0.955056
48 1GZ 0.771429 0.945055
49 BYC 0.771429 0.955556
50 IRC 0.771429 0.966292
51 COW 0.771429 0.945055
52 30N 0.768657 0.876289
53 AMX 0.768657 0.94382
54 CAJ 0.768116 0.955556
55 BCA 0.765957 0.945055
56 COA PLM 0.763889 0.966667
57 PLM COA 0.763889 0.966667
58 CMX 0.762963 0.933333
59 A1S 0.76259 0.955556
60 2NE 0.762238 0.934783
61 3CP 0.758865 0.934066
62 COF 0.758865 0.913979
63 ETB 0.757576 0.922222
64 HAX 0.751825 0.913043
65 2CP 0.751773 0.945055
66 SCO 0.75 0.933333
67 1CZ 0.75 0.945055
68 NMX 0.748201 0.865979
69 2KQ 0.746479 0.977778
70 FCX 0.744526 0.903226
71 FAM 0.744526 0.913043
72 SCD 0.742857 0.933333
73 4CA 0.741259 0.923913
74 CA6 0.741007 0.887755
75 MCD 0.741007 0.955556
76 WCA 0.734694 0.934783
77 4KX 0.72973 0.924731
78 CCQ 0.726027 0.935484
79 CIC 0.726027 0.934066
80 0FQ 0.721088 0.934066
81 4CO 0.721088 0.923913
82 DAK 0.72 0.924731
83 01A 0.716216 0.894737
84 HFQ 0.713333 0.913979
85 1CV 0.711409 0.955556
86 CA8 0.710345 0.868687
87 YE1 0.708333 0.923077
88 1HA 0.707792 0.934783
89 UCA 0.70625 0.977778
90 NHQ 0.705882 0.944444
91 S0N 0.702703 0.913043
92 01K 0.692308 0.955556
93 7L1 0.687943 0.988764
94 F8G 0.687898 0.93617
95 CA3 0.679245 0.934066
96 COT 0.677215 0.934066
97 CA5 0.668712 0.894737
98 CO7 0.662162 0.955556
99 93P 0.654545 0.923913
100 93M 0.64497 0.923913
101 COD 0.628571 0.94382
102 HMG 0.605096 0.923077
103 5TW 0.6 0.93617
104 4BN 0.6 0.93617
105 JBT 0.592391 0.916667
106 OXT 0.588889 0.93617
107 BSJ 0.551913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.534091 0.913043
109 191 0.52795 0.887755
110 PAP 0.51938 0.775281
111 RFC 0.5 0.956044
112 SFC 0.5 0.956044
113 PPS 0.485075 0.721649
114 ACE SER ASP ALY THR NH2 COA 0.484375 0.913043
115 A3P 0.472868 0.764045
116 0WD 0.470968 0.755319
117 1ZZ 0.461538 0.866667
118 OMR 0.444444 0.877778
119 S2N 0.43662 0.688889
120 PTJ 0.431507 0.833333
121 MDE 0.421875 0.978022
122 PUA 0.420732 0.784946
123 A22 0.41958 0.777778
124 MYR AMP 0.418919 0.846154
125 NA7 0.417808 0.820225
126 3AM 0.415385 0.752809
127 YLB 0.414013 0.888889
128 PAJ 0.413793 0.844444
129 ATR 0.410072 0.764045
130 5SV 0.406897 0.853933
131 WAQ 0.405405 0.822222
132 YLP 0.403846 0.888889
133 A2D 0.402985 0.766667
134 A2R 0.402778 0.777778
135 3OD 0.402685 0.788889
136 SAP 0.4 0.791209
137 AGS 0.4 0.791209
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SG4; Ligand: CO8; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 1sg4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG DAO None
2 1SQL GUN None
3 6E8I PTR 1.18343
4 5HCN DAO 1.53846
5 2ZCQ B65 1.53846
6 4JGP PYR 1.84332
7 2H7C SIA 1.92308
8 5TVI O8N 2.17391
9 3FSY SCA 2.30769
10 1WHT BZS 2.61438
11 1TZD ADP 2.69231
12 2UYQ SAM 2.69231
13 5GWE GWM 2.69231
14 5E65 5N6 GAL 2.69231
15 5E62 Z3Q GAL 5N6 2.69231
16 5KAX RHQ 3.01205
17 1FIW PBZ 3.07692
18 2EFX NFA 3.07692
19 4EVQ PHB 3.07692
20 1W2D ADP 3.46154
21 2BHZ MAL 3.46154
22 4ARE FLC 3.46154
23 1YXM ADE 3.84615
24 4XBA GMP 4
25 5UFF 8B7 4.16667
26 3X01 AMP 4.23077
27 2IF8 ADP 4.23077
28 5JCJ 6JM 4.23077
29 3BMO AX4 4.23077
30 2BMB PMM 4.23077
31 3KLL MAL 4.23077
32 5JDI 6JO 4.23077
33 4CM9 YGL 4.23077
34 4ZNO SUC 4.23077
35 1WOG 16D 4.23077
36 5DRB 5FJ 4.23077
37 5UGW GSH 4.57143
38 4N14 WR7 4.61538
39 3P3N AKG 4.61538
40 5JWP AKG 4.61538
41 2Z49 AMG 5
42 1O9U ADZ 5
43 3BP1 GUN 5
44 5HSS 64Z 5
45 1WUU GLA 5
46 3HAV ATP 5
47 5HSS 650 5
48 6FTB M0E 5.2381
49 1GPM AMP 5.38462
50 5ZI9 FLC 5.76923
51 5LWY OLB 5.88235
52 3RKR NAP 6.15385
53 4CIB 7UZ 6.15385
54 2XOC ADP 6.53846
55 5L2R MLA 6.92308
56 1RJW ETF 6.92308
57 2RIF AMP 7.0922
58 1ON3 MCA 7.30769
59 2OG2 MLI 7.30769
60 5OES ADP 7.69231
61 4YKI GLY 7.8125
62 4M3P HCS 8.46154
63 5T63 ALA ALA ALA ALA 8.46154
64 4FGC PQ0 8.48485
65 3OKA GDD 9.23077
66 3N9Q OGA 9.23077
67 2BVE PH5 9.2437
68 6BR8 PGV 9.52381
69 1JPA ANP 9.61539
70 4LHD GLY 10.3846
71 1KNM LAT 10.7692
72 2JK0 ASP 11.1538
73 1M1B SPV 11.9231
74 2WKW W22 12.3077
75 1O9W NAG 12.4294
76 1YQC GLV 14.1176
77 1RZX ACE VAL LYS GLU SER LEU VAL 14.2857
78 1ULM NAG NAG NAG 15.8537
79 4I4Z 2NE 18.4615
80 4QIJ 1HA 22.3077
81 4IZC 1GZ 27.3077
82 4I42 1HA 28.4615
83 5DUF G7A 28.8462
84 5JBX COA 30.7692
85 5JBX MLI 30.7692
86 2NP9 YE1 31.1538
87 5ZAI COA 31.6602
88 4CS9 AMP 31.746
89 4P83 U5P 34.0659
90 4B3J COA 35.7692
91 1WDK N8E 37.3077
92 1DUB CAA 41.1538
93 1NZY BCA 41.5385
94 2VSU ACO 41.9231
95 1JXZ BCA 41.9231
96 2VSS ACO 41.9231
Pocket No.: 2; Query (leader) PDB : 1SG4; Ligand: CO8; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1sg4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3EW2 BTN 1.48148
2 4RDL FUC GAL NDG FUC 1.92308
3 5E58 CPZ 3.07692
4 5J3Z 6FQ 4.6875
5 2D24 XYS XYS 5.38462
Pocket No.: 3; Query (leader) PDB : 1SG4; Ligand: CO8; 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: 1sg4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback