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Receptor
PDB id Resolution Class Description Source Keywords
6HSP 1.73 Å EC: 2.3.1.176 CRYSTAL STRUCTURE OF THE ZEBRAFISH PEROXISOMAL SCP2-THIOLASE IN COMPLEX WITH COA AND OCTANOYL-COA DANIO RERIO THIOLASE FOLD PEROXISOME TRANSFERASE COA BINDING
Ref.: THE PEROXISOMAL ZEBRAFISH SCP2-THIOLASE (TYPE-1) IS TRANSIENT DIMER AS REVEALED BY CRYSTAL STRUCTURES A MASS SPECTROMETRY. BIOCHEM. J. 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
A:503;
A:501;
B:501;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CO8 B:502;
Valid;
none;
submit data
893.73 C29 H50 N7 O17 P3 S CCCCC...
COA B:503;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HSP 1.73 Å EC: 2.3.1.176 CRYSTAL STRUCTURE OF THE ZEBRAFISH PEROXISOMAL SCP2-THIOLASE IN COMPLEX WITH COA AND OCTANOYL-COA DANIO RERIO THIOLASE FOLD PEROXISOME TRANSFERASE COA BINDING
Ref.: THE PEROXISOMAL ZEBRAFISH SCP2-THIOLASE (TYPE-1) IS TRANSIENT DIMER AS REVEALED BY CRYSTAL STRUCTURES A MASS SPECTROMETRY. BIOCHEM. J. 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6HSP - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6HSP - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6HSP - 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
Ligand no: 2; Ligand: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HSP; Ligand: COA; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 6hsp.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q2Y ADP 2.17984
2 2Q2Y MKR 2.17984
3 4KWI NAP 2.28137
4 4KWI 1TJ 2.28137
5 3B6R CRN 2.3622
6 5BO9 SIA GAL NGS 2.47678
7 5NMX FAD 3.05882
8 3UYW TAU 3.27103
9 3TLJ SAH 4.02145
10 1VJY 460 4.29043
11 5DEY 59T 4.7138
12 2UWN SCR 4.81283
13 2ATJ BHO 6.16883
14 1EXF GLY 6.19835
15 1BC5 ACE ASN TRP GLU THR PHE 6.69145
16 2Z49 AMG 6.76329
17 3THR C2F 7.84983
18 4OWK NGA 8.69565
19 4A91 GLU 9.39597
20 1J2Z SOG 9.62963
21 5BZ4 COA 11.5479
22 1WL4 COA 13.8539
23 5YW5 ADE 18.4358
24 1WDK ACO 27.9487
25 4B3J COA 30.7692
26 4UBT 3G6 30.8271
27 4UBT COA 30.8271
28 6BJA COA 34.2569
29 2WKT COA 34.4388
30 2WL4 COA 34.4388
31 2WKV COA 34.4388
32 2WL5 COA 34.6939
33 4XL4 COA 34.75
34 2IBY COA 35.443
35 6BJB 1VU 37.9135
36 4O9C COA 38.1679
37 5AB7 MLC 40.9412
38 5LNQ CAA 45.4106
Pocket No.: 2; Query (leader) PDB : 6HSP; Ligand: COA; 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: 6hsp.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6HSP; Ligand: CO8; Similar sites found with APoc: 37
This union binding pocket(no: 3) in the query (biounit: 6hsp.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6A1G 9OL 2.5
2 1JG9 GLC 3.1401
3 3UYW TAU 3.27103
4 4XG0 CIT 3.38164
5 4XFR CIT 3.38164
6 6BMN PAP 4.74576
7 2UWN SCR 4.81283
8 5LUB 3Y7 4.96183
9 4HNN LYS 6.06936
10 3S6X SIA GAL BGC 6.15385
11 1EXF GLY 6.19835
12 1BC5 ACE ASN TRP GLU THR PHE 6.69145
13 2Z48 NGA 6.76329
14 2Z49 AMG 6.76329
15 3THR C2F 7.84983
16 4XFM THE 8.83621
17 4A91 GLU 9.39597
18 4LSY FLC 9.89011
19 5BZ4 COA 11.5479
20 5FUI APY 12.1212
21 1WL4 COA 13.8539
22 5YW5 ADE 18.4358
23 1WDK ACO 27.9487
24 4B3J COA 30.7692
25 4UBT 3G6 30.8271
26 4UBT COA 30.8271
27 6BJA COA 34.2569
28 2WKT COA 34.4388
29 2WL4 COA 34.4388
30 2WKV COA 34.4388
31 2WL5 COA 34.6939
32 4XL4 COA 34.75
33 2IBY COA 35.443
34 6BJB 1VU 37.9135
35 4O9C COA 38.1679
36 5AB7 MLC 40.9412
37 5LNQ CAA 45.4106
Pocket No.: 4; Query (leader) PDB : 6HSP; 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: 6hsp.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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