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Receptor
PDB id Resolution Class Description Source Keywords
1VPM 1.66 Å EC: 3.1.2.- CRYSTAL STRUCTURE OF ACYL-COA HYDROLASE (NP_241664.1) FROM B HALODURANS AT 1.66 A RESOLUTION BACILLUS HALODURANS NP_241664.1 ACYL-COA HYDROLASE STRUCTURAL GENOMICS JOINT FOR STRUCTURAL GENOMICS JCSG PROTEIN STRUCTURE INITIATIVEHYDROLASE
Ref.: CRYSTAL STRUCTURE OF ACYL-COA HYDROLASE (NP_241664. BACILLUS HALODURANS AT 1.66 A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:200;
C:200;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
PO4 B:158;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VPM 1.66 Å EC: 3.1.2.- CRYSTAL STRUCTURE OF ACYL-COA HYDROLASE (NP_241664.1) FROM B HALODURANS AT 1.66 A RESOLUTION BACILLUS HALODURANS NP_241664.1 ACYL-COA HYDROLASE STRUCTURAL GENOMICS JOINT FOR STRUCTURAL GENOMICS JCSG PROTEIN STRUCTURE INITIATIVEHYDROLASE
Ref.: CRYSTAL STRUCTURE OF ACYL-COA HYDROLASE (NP_241664. BACILLUS HALODURANS AT 1.66 A RESOLUTION TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1VPM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1VPM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1VPM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 1VPM; Ligand: COA; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 1vpm.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZW2 NAG GAL FUC None
2 1PTR PRB None
3 2BOS GLA GAL None
4 2BOS GLA GAL GLC None
5 1VBO MAN MAN MAN None
6 2BS5 BGC GAL FUC None
7 4CQK PIO None
8 5EO8 TFU 1.18343
9 1JPA ANP 1.77515
10 1I0B PEL 1.77515
11 5D3X 4IP 2.39521
12 1UPR 4IP 2.43902
13 4RUS NAG 2.95858
14 4RUS NDG 2.95858
15 6F5W KG1 2.95858
16 3A76 SPD 2.95858
17 4OUJ LBT 2.95858
18 1GPM AMP 2.95858
19 2Z49 AMG 3.5503
20 4LO2 GAL BGC 3.5503
21 2Z48 NGA 3.5503
22 2Z48 A2G 3.5503
23 3KV8 FAH 3.59712
24 4HZO COA 4.14201
25 2ZQO NGA 4.61538
26 4GAH 0ET 4.73373
27 4R4U COA 4.73373
28 1I1E DM2 4.73373
29 2FUE M1P 4.73373
30 1Y7P RIP 4.73373
31 2VDF OCT 5.32544
32 1NU4 MLA 6.18557
33 2CDO GAL AAL GAL AAL GAL AAL 6.25
34 3VOZ 04A 6.50888
35 5JBE MAL 6.50888
36 2W5P CL8 6.50888
37 3R35 4CO 6.62252
38 5J6H NCA 8.28402
39 1LO8 4CA 10.6383
40 1DKU AP2 11.2426
41 1CEB AMH 13.6364
42 4MZQ 1VU 19.4444
43 4ZRB COA 29.1971
44 2V1O COA 44.3709
45 4MOB COA 44.9704
46 4IEN COA 48.4663
Pocket No.: 2; Query (leader) PDB : 1VPM; 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: 1vpm.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1VPM; Ligand: COA; Similar sites found with APoc: 48
This union binding pocket(no: 3) in the query (biounit: 1vpm.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5C8W PCG None
2 1WN3 HXC None
3 5TQZ GLC None
4 6B3P GLC GLC GLC GLC 1.18343
5 4OFG PCG 1.38889
6 2WCI GSH 2.22222
7 5W75 SUC 2.36686
8 4UCI ADN 2.36686
9 4RF7 ARG 2.36686
10 5MUA GAL 2.7972
11 4WNB 4BN 2.95858
12 1PN4 HDC 3.5503
13 5HVJ ANP 3.5503
14 4XBA GMP 3.5503
15 4XBA 5GP 3.5503
16 3VSV XYS 3.5503
17 5H9Y BGC BGC BGC BGC BGC 3.5503
18 5KBZ 3B2 3.5503
19 5EQ8 HSO 3.5503
20 5SXS AMP 3.5503
21 5WXU FLC 3.5503
22 1O9U ADZ 4
23 1JG0 UMP 4.14201
24 2A9W UMP 4.14201
25 4JAL SAH 4.19162
26 5XK9 DMA 4.31034
27 1SDW IYT 4.73373
28 3RWP ABQ 5.32544
29 3FXU TSU 5.32544
30 6BJO DUY 5.6
31 4WOE ADP 5.91716
32 3OBT SLB 5.91716
33 2QLU ADE 6.50888
34 1NE6 SP1 6.50888
35 1RE0 AFB 6.70732
36 1ZHS NAG NAG BMA MAN MAN 7.07965
37 6DZN AE3 7.10059
38 5NJI 8Z2 7.10059
39 3PNA CMP 7.14286
40 1LSH PLD 8.28402
41 4JGP PYR 8.28402
42 4M20 COA 8.66142
43 4INI AMP 9.23077
44 3CF6 SP1 10.6509
45 4K49 HFQ 15.4412
46 5WJ6 B4A 15.9763
47 3F5O UOC COA 22.2973
48 1NX4 AKG 24.2604
Pocket No.: 4; Query (leader) PDB : 1VPM; 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: 4) in the query (biounit: 1vpm.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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