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Receptor
PDB id Resolution Class Description Source Keywords
2CYE 1.9 Å EC: 3.1.2.- CRYSTAL STRUCTURE OF THIOESTERASE COMPLEXED WITH COENZYME A AND ZN FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS STRUCTURAL GENOMICS ESTERASE NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI HYDROLASE
Ref.: STRUCTURE OF THE PUTATIVE THIOESTERASE PROTEIN TTHA1846 FROM THERMUS THERMOPHILUS HB8 COMPLEXED WITH COENZYME A AND A ZINC ION. ACTA CRYSTALLOGR.,SECT.D V. 65 767 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA B:601;
B:604;
C:602;
C:603;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
ZN A:1001;
B:1002;
C:1003;
D:1004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CYE 1.9 Å EC: 3.1.2.- CRYSTAL STRUCTURE OF THIOESTERASE COMPLEXED WITH COENZYME A AND ZN FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS STRUCTURAL GENOMICS ESTERASE NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI HYDROLASE
Ref.: STRUCTURE OF THE PUTATIVE THIOESTERASE PROTEIN TTHA1846 FROM THERMUS THERMOPHILUS HB8 COMPLEXED WITH COENZYME A AND A ZINC ION. ACTA CRYSTALLOGR.,SECT.D V. 65 767 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2CYE - 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 2CYE - 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 2CYE - 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 : 2CYE; Ligand: COA; Similar sites found with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 2cye.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4MZQ 1VU None
2 3F5O UOC COA None
3 4K49 HFQ None
4 2W5P CL8 None
5 4CQK PIO None
6 1PTR PRB None
7 5C8W PCG None
8 3ZW2 NAG GAL FUC None
9 3LGS ADE None
10 1FAO 4IP None
11 4OWK NGA None
12 5ARK UMP None
13 4YEF 4CQ None
14 3P7G MAN None
15 5F6U 5VK None
16 3R35 4CO 2.25564
17 4MOB COA 2.25564
18 6FMC DUE 2.25564
19 2WQ4 SFU 3.00752
20 1I1E DM2 3.7594
21 4LO2 GAL BGC 3.7594
22 5XVS UDP 3.7594
23 5H9Y BGC BGC BGC BGC BGC 3.7594
24 1Y7P RIP 3.7594
25 5XQL C2E 4.51128
26 5GLT BGC GAL NAG GAL 4.51128
27 3NBC LAT 4.51128
28 4KAX 4IP 4.51128
29 1NJJ GET 4.51128
30 4ZVV NAD 4.51128
31 4ZVV GN0 4.51128
32 1OIJ AKG 4.51128
33 1FHW I5P 4.65116
34 1FHX 4IP 4.65116
35 4XBA GMP 5.26316
36 2GGX NPJ 5.26316
37 4XBA 5GP 5.26316
38 4YJK URA 5.26316
39 4NZ6 DLY 5.26316
40 4D52 GIV 6.01504
41 4D52 GXL 6.01504
42 1I0B PEL 6.01504
43 3AJ6 NGA 6.01504
44 5FIT AP2 6.01504
45 4M20 COA 6.29921
46 3PNA CMP 6.76692
47 4P25 FUC GAL NAG FUC 6.76692
48 2ZQO NGA 6.92308
49 3AB4 THR 7.30337
50 4WNB 4BN 7.5188
51 3NNF AKG 7.5188
52 5WS9 OXL 7.5188
53 1PN4 HDC 9.02256
54 5NJI 8Z2 9.02256
55 6FA4 D1W 9.02256
56 4GAH 0ET 9.77444
57 4R4U COA 9.77444
58 3RWP ABQ 9.77444
59 1TIQ COA 9.77444
60 5KBZ 3B2 9.77444
61 5MUA GAL 10.5263
62 2QX0 PH2 10.5263
63 6GW4 CHO 11.2782
64 4ZRB COA 12.0301
65 1LO8 4CA 12.0301
66 3RKR NAP 12.0301
67 1FDJ 13P 13.5338
68 2V1O COA 15.7895
69 1Q3P GLU ALA GLN THR ARG LEU 16.5138
70 1WN3 HXC 17.2932
71 5KJW 53C 17.2932
72 3KV8 FAH 19.5489
73 4HZO COA 21.8045
74 4IEN COA 27.8195
Pocket No.: 2; Query (leader) PDB : 2CYE; Ligand: COA; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 2cye.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3GAC ENO None
2 1NU4 MLA None
3 1ULE GLA GAL NAG None
4 2BVE PH5 None
5 1M26 GAL A2G 2.25564
6 3F5A SIA GAL NAG 3.00752
7 5C9P FUC 3.7594
8 2HRL SIA GAL SIA BGC NGA CEQ 3.93701
9 3PAK MAN 4.51128
10 2R09 4IP 4.51128
11 2R0D 4IP 4.51128
12 3W6X HZP 5.26316
13 5F90 GLA GAL 5.26316
14 5E58 CPZ 5.26316
15 4G9N NGA 5.26316
16 4OIT BMA 5.30973
17 1KNM LAT 6.01504
18 2G50 PYR 6.01504
19 1ELI PYC 6.76692
20 2Z48 NGA 6.76692
21 4OFG PCG 6.76692
22 1BC5 ACE ASN TRP GLU THR PHE 6.76692
23 2DTJ THR 7.30337
24 3BJE URA 9.02256
25 6BU0 IHP 9.92366
26 4CVN ADP 11.2782
27 4OUJ LBT 16.5414
28 4ZGR NGA GAL 16.5992
29 3CF6 SP1 17.2932
30 1CBK ROI 18.0451
Pocket No.: 3; Query (leader) PDB : 2CYE; Ligand: COA; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 2cye.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 6GNO XDI None
3 1U29 I3P 4.65116
4 5F90 LMR 5.26316
5 6AC9 ANP 5.26316
6 6GR0 F8W 6.01504
7 2Z49 AMG 6.76692
8 1YP4 ADP 11.2782
9 3SAO DBH 15.7895
Pocket No.: 4; Query (leader) PDB : 2CYE; 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: 2cye.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2CYE; Ligand: COA; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 2cye.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3LQV ADE 1.73913
2 4DOO DAO 2.25564
3 4MTI 2DX 2.6087
4 4JWK CTN 3.00752
5 5F90 GLA GAL BGC 5VQ 5.26316
Pocket No.: 6; Query (leader) PDB : 2CYE; 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: 6) in the query (biounit: 2cye.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2CYE; 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: 7) in the query (biounit: 2cye.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2CYE; 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: 8) in the query (biounit: 2cye.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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