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Receptor
PDB id Resolution Class Description Source Keywords
2JBZ 1.62 Å EC: 2.7.8.7 CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR HOLO- [ACYL-CARRIER-PROTEIN] SYNTHASE (ACPS) IN COMPLEX WITH C OENZYME A AT 1.6 A STREPTOMYCES COELICOLOR ACP MAGNESIUM COENZYME A TRANSFERASE POLIKETIDES METAL- BINDING LIPID SYNTHESIS PHOSPHOPANTETHEINE ARM FATTY ACID BIOSYNTHESIS ACYL CARRIER PROTEIN SYNTHASE
Ref.: ANALYSIS OF STREPTOMYCES COELICOLOR PHOSPHOPANTETHE TRANSFERASE, ACPS, REVEALS THE BASIS FOR RELAXED SU SPECIFICITY. BIOCHEMISTRY V. 50 5704 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:1126;
Valid;
none;
Kd = 0.38 uM
767.534 C21 H36 N7 O16 P3 S CC(C)...
K A:1125;
Part of Protein;
none;
submit data
39.098 K [K+]
MG A:1124;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JBZ 1.62 Å EC: 2.7.8.7 CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR HOLO- [ACYL-CARRIER-PROTEIN] SYNTHASE (ACPS) IN COMPLEX WITH C OENZYME A AT 1.6 A STREPTOMYCES COELICOLOR ACP MAGNESIUM COENZYME A TRANSFERASE POLIKETIDES METAL- BINDING LIPID SYNTHESIS PHOSPHOPANTETHEINE ARM FATTY ACID BIOSYNTHESIS ACYL CARRIER PROTEIN SYNTHASE
Ref.: ANALYSIS OF STREPTOMYCES COELICOLOR PHOSPHOPANTETHE TRANSFERASE, ACPS, REVEALS THE BASIS FOR RELAXED SU SPECIFICITY. BIOCHEMISTRY V. 50 5704 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2WDS Kd = 0.45 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WDO Kd = 2.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2JBZ Kd = 0.38 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2WDY Kd = 0.85 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2WDS Kd = 0.45 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WDO Kd = 2.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2JBZ Kd = 0.38 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2WDY Kd = 0.85 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HQJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WDS Kd = 0.45 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 2WDO Kd = 2.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 2JBZ Kd = 0.38 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2WDY Kd = 0.85 uM 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 : 2JBZ; Ligand: COA; Similar sites found with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 2jbz.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4WG0 CHD None
3 2VWA PTY None
4 1UO5 PIH None
5 5TVI O8N None
6 4RYV ZEA None
7 1OBD AMP None
8 3GF2 SAL None
9 5NNT DPV None
10 2F6U CIT None
11 1NF8 BOG None
12 1JGS SAL None
13 6BR8 6OU None
14 4OAS 2SW None
15 5MWE TCE None
16 5X3R 7Y3 None
17 2W9S TOP None
18 1R6N 434 1.3986
19 5KAU RHQ 1.81818
20 1M2Z BOG 2.0979
21 6CS8 F9Y 2.0979
22 5IJJ I6P 2.0979
23 3E70 GDP 2.0979
24 3WUR O4B 2.7972
25 5M8T 0TR 2.7972
26 4LWU 20U 2.7972
27 3KO0 TFP 2.9703
28 4I67 G G G RPC 3.44828
29 2JHP GUN 3.4965
30 5CHR 4NC 3.4965
31 1TKU 5RP 3.4965
32 1A0J BEN 3.4965
33 1ZED PNP 3.5124
34 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.1958
35 3EYK EYK 4.1958
36 2HHP FLC 4.1958
37 4RHP PEF 4.1958
38 6C1R EFD 4.1958
39 5LX9 OLB 4.8951
40 3AI3 SOE 4.8951
41 2V5E SCR 4.9505
42 4DE3 DN8 5.59441
43 1TV5 N8E 5.59441
44 5C9J DAO 5.59441
45 4BS0 6NT 5.59441
46 3IX9 MTX 5.59441
47 2RH1 CLR 5.59441
48 1HBK COA 5.61798
49 1HBK MYR 5.61798
50 3TDC 0EU 6.29371
51 5LWY OLB 6.29371
52 1I0B PEL 6.29371
53 4QVH COA 6.29371
54 3IA4 MTX 6.29371
55 5C1M CLR 6.4
56 4OGQ 7PH 6.99301
57 4OGQ UMQ 6.99301
58 4MRP GSH 6.99301
59 4XCP PLM 6.99301
60 5X2N ALA 6.99301
61 5V3Y 5V8 6.99301
62 2BCG GER 7.69231
63 5EY0 GTP 7.69231
64 4TV1 36M 7.69231
65 5XJ7 87O 8.39161
66 5OLK DTP 8.39161
67 3O01 DXC 9.09091
68 4F06 PHB 9.09091
69 5HCN DAO 9.79021
70 3FAL REA 9.79021
71 5W7B MYR 9.92908
72 5TDF ADE 10.4895
73 1DKF OLA 10.4895
74 3X01 AMP 10.4895
75 1XVB 3BR 10.4895
76 5UGW GSH 11.1888
77 5OCA 9QZ 11.1888
78 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 11.8881
79 3HP9 CF1 12.5874
80 5M36 9SZ 13.1579
81 2X1L MET 13.2867
82 1GEG GLC 13.986
83 3B6C SDN 13.986
84 4I90 CHT 13.986
85 4RW3 SHV 14.6853
86 5AZC PGT 17.4825
87 1QR0 COA 18.8811
88 2Y69 CHD 22.973
89 5W97 CHD 23.2877
90 5Z84 CHD 23.2877
91 5ZCO CHD 23.2877
92 2WOR 2AN 25
93 3NFD COA 28.6713
94 4F4S EFO 34.2105
Pocket No.: 2; Query (leader) PDB : 2JBZ; 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: 2jbz.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2JBZ; 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: 3) in the query (biounit: 2jbz.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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