Receptor
PDB id Resolution Class Description Source Keywords
4ZDC 2.13 Å EC: 5.3.3.8 YEAST ENOYL-COA ISOMERASE COMPLEXED WITH OCTANOYL-COA SACCHAROMYCES CEREVISIAE CROTONASE ISOMERASE OCTANOYL-COA BETA-OXIDATION
Ref.: STRUCTURES OF YEAST PEROXISOMAL DELTA (3), DELTA (2)-ENOYL-COA ISOMERASE COMPLEXED WITH ACYL-COA SUB ANALOGUES: THE IMPORTANCE OF HYDROGEN-BOND NETWORKS REACTIVITY OF THE CATALYTIC BASE AND THE OXYANION H ACTA CRYSTALLOGR.,SECT.D V. 71 2178 20
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:301;
C:302;
C:303;
A:301;
B:302;
A:303;
A:302;
C:301;
C:304;
B:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
CO8 B:304;
C:305;
A:304;
 Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.298;
none;
none;
 submit data
893.73 C29 H50 N7 O17 P3 S CCCCC...
GOL B:306;
A:305;
B:305;
C:307;
B:307;
C:308;
C:306;
A:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
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
4ZDC 2.13 Å EC: 5.3.3.8 YEAST ENOYL-COA ISOMERASE COMPLEXED WITH OCTANOYL-COA SACCHAROMYCES CEREVISIAE CROTONASE ISOMERASE OCTANOYL-COA BETA-OXIDATION
Ref.: STRUCTURES OF YEAST PEROXISOMAL DELTA (3), DELTA (2)-ENOYL-COA ISOMERASE COMPLEXED WITH ACYL-COA SUB ANALOGUES: THE IMPORTANCE OF HYDROGEN-BOND NETWORKS REACTIVITY OF THE CATALYTIC BASE AND THE OXYANION H ACTA CRYSTALLOGR.,SECT.D V. 71 2178 20
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ZDC - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4ZDB - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
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 4ZDC - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4ZDB - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
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 4ZDC - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4ZDB - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CO8; Similar ligands found: 163
No: Ligand ECFP6 Tc MDL keys Tc
1 CO8 1 1
2 5F9 0.992126 1
3 MYA 0.992126 1
4 DCC 0.992126 1
5 MFK 0.992126 1
6 ST9 0.992126 1
7 UCC 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 MRR 0.822695 1
23 MRS 0.822695 1
24 CAA 0.822222 0.966292
25 NHW 0.815603 0.977778
26 UOQ 0.815603 0.977778
27 NHM 0.815603 0.977778
28 0ET 0.814286 0.977778
29 3KK 0.81203 0.977528
30 8Z2 0.811189 0.988889
31 CAO 0.80916 0.923913
32 COS 0.80916 0.934066
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 MCA 0.782609 0.966667
42 COO 0.782609 0.955556
43 SOP 0.779412 0.955556
44 COK 0.779412 0.934066
45 MC4 0.776978 0.925532
46 YXS 0.776978 0.887755
47 YXR 0.776978 0.887755
48 CMC 0.773723 0.934066
49 COA 0.772727 0.955056
50 IRC 0.771429 0.966292
51 KFV 0.771429 0.896907
52 1GZ 0.771429 0.945055
53 COW 0.771429 0.945055
54 BYC 0.771429 0.955556
55 30N 0.768657 0.876289
56 AMX 0.768657 0.94382
57 CAJ 0.768116 0.955556
58 BCA 0.765957 0.945055
59 DCR COA 0.763889 0.966667
60 MYR COA 0.763889 0.966667
61 DKA COA 0.763889 0.966667
62 DAO COA 0.763889 0.966667
63 EO3 COA 0.763889 0.966667
64 X90 COA 0.763889 0.966667
65 PLM COA 0.763889 0.966667
66 CMX 0.762963 0.933333
67 A1S 0.76259 0.955556
68 2NE 0.762238 0.934783
69 3CP 0.758865 0.934066
70 COF 0.758865 0.913979
71 ETB 0.757576 0.922222
72 HAX 0.751825 0.913043
73 2CP 0.751773 0.945055
74 SCO 0.75 0.933333
75 1CZ 0.75 0.945055
76 NMX 0.748201 0.865979
77 2KQ 0.746479 0.977778
78 FAM 0.744526 0.913043
79 FCX 0.744526 0.903226
80 SCD 0.742857 0.933333
81 4CA 0.741259 0.923913
82 CA6 0.741007 0.887755
83 MCD 0.741007 0.955556
84 WCA 0.734694 0.934783
85 6NA COA 0.731034 0.966667
86 4KX 0.72973 0.924731
87 KGP 0.728571 0.887755
88 YZS 0.728571 0.887755
89 CIC 0.726027 0.934066
90 CCQ 0.726027 0.935484
91 0FQ 0.721088 0.934066
92 4CO 0.721088 0.923913
93 DAK 0.72 0.924731
94 J5H 0.72 0.955556
95 01A 0.716216 0.894737
96 HFQ 0.713333 0.913979
97 KGJ 0.713287 0.876289
98 1CV 0.711409 0.955556
99 CA8 0.710345 0.868687
100 KGA 0.710345 0.867347
101 YE1 0.708333 0.923077
102 SO5 0.708333 0.878788
103 LCV 0.708333 0.878788
104 1HA 0.707792 0.934783
105 UCA 0.70625 0.977778
106 NHQ 0.705882 0.944444
107 S0N 0.702703 0.913043
108 01K 0.692308 0.955556
109 7L1 0.687943 0.988764
110 F8G 0.687898 0.93617
111 CA3 0.679245 0.934066
112 COT 0.677215 0.934066
113 BUA COA 0.673469 0.944444
114 CA5 0.668712 0.894737
115 CO7 0.662162 0.955556
116 93P 0.654545 0.923913
117 RMW 0.648485 0.934783
118 93M 0.64497 0.923913
119 N9V 0.636364 0.923913
120 COD 0.628571 0.94382
121 HMG 0.605096 0.923077
122 4BN 0.6 0.93617
123 5TW 0.6 0.93617
124 JBT 0.592391 0.916667
125 OXT 0.588889 0.93617
126 COA FLC 0.577181 0.922222
127 BSJ 0.551913 0.904255
128 ASP ASP ASP ILE NH2 CMC 0.534091 0.913043
129 PAP 0.51938 0.775281
130 SFC 0.5 0.956044
131 RFC 0.5 0.956044
132 PPS 0.485075 0.721649
133 ACE SER ASP ALY THR NH2 COA 0.484375 0.913043
134 MET VAL ASN ALA CMC 0.481675 0.913043
135 A3P 0.472868 0.764045
136 0WD 0.470968 0.755319
137 1ZZ 0.461538 0.866667
138 ACE MET LEU GLY PRO NH2 COA 0.45098 0.913043
139 5AD NJS 0.445652 0.894737
140 OMR 0.444444 0.877778
141 S2N 0.43662 0.688889
142 PTJ 0.431507 0.833333
143 MDE 0.421875 0.978022
144 PUA 0.420732 0.784946
145 A22 0.41958 0.777778
146 MYR AMP 0.418919 0.846154
147 NA7 0.417808 0.820225
148 3AM 0.415385 0.752809
149 YLB 0.414013 0.888889
150 PAJ 0.413793 0.844444
151 ATR 0.410072 0.764045
152 9BG 0.409938 0.755319
153 5SV 0.406897 0.853933
154 WAQ 0.405405 0.822222
155 YLP 0.403846 0.888889
156 UBG 0.403315 0.808511
157 A2D 0.402985 0.766667
158 A2R 0.402778 0.777778
159 HQG 0.402778 0.777778
160 3OD 0.402685 0.788889
161 8LE 0.401408 0.811111
162 QA7 0.4 0.811111
163 AGS 0.4 0.791209
Similar Ligands (3D)
Ligand no: 1; Ligand: CO8; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZDC; 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: 1) in the query (biounit: 4zdc.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZDC; 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: 2) in the query (biounit: 4zdc.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZDC; 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: 4zdc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZDC; 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: 4) in the query (biounit: 4zdc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZDC; 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: 5) in the query (biounit: 4zdc.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZDC; 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: 6) in the query (biounit: 4zdc.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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