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Receptor
PDB id Resolution Class Description Source Keywords
2D3M 1.6 Å EC: 7.-.-.- PENTAKETIDE CHROMONE SYNTHASE COMPLEXED WITH COENZYME A ALOE ARBORESCENS PENTAKETIDE CHROMONE SYNTHASE CHALCONE SYNTHASE POLYKETIDE SYNTHASE TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO CHAIN-LENGTH CONTROL AND PRODUCT SPECIFICITY OF PENTAKETIDE CHROMONE SYNTHASE FROM ALOE ARBORESCENS CHEM.BIOL. V. 14 359 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:500;
B:501;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D3M 1.6 Å EC: 7.-.-.- PENTAKETIDE CHROMONE SYNTHASE COMPLEXED WITH COENZYME A ALOE ARBORESCENS PENTAKETIDE CHROMONE SYNTHASE CHALCONE SYNTHASE POLYKETIDE SYNTHASE TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO CHAIN-LENGTH CONTROL AND PRODUCT SPECIFICITY OF PENTAKETIDE CHROMONE SYNTHASE FROM ALOE ARBORESCENS CHEM.BIOL. V. 14 359 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 3AWJ - 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 : 2D3M; Ligand: COA; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 2d3m.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3O5N BR0 None
2 5NNT DPV None
3 3CV2 OXL 1.23153
4 3R9C ECL 1.23153
5 4V3I ASP LEU THR ARG PRO 1.55642
6 1Q11 TYE 1.6129
7 2R09 4IP 1.72911
8 2R0D 4IP 1.72911
9 4OUE IPT 1.97044
10 2VWA PTY 1.9802
11 4G05 JZ3 2.2082
12 5WBF LAC 2.22222
13 3AI3 SOL 2.28137
14 3A4M ADP 2.30769
15 2GWH PCI 2.34899
16 1H8S AIC 2.38095
17 1P7T PYR 2.46305
18 5GLT BGC GAL NAG GAL 2.46479
19 3Q8G PEE 2.5
20 2VWT PYR 2.62172
21 5NM7 GLY 2.63158
22 1RL4 BL5 2.65957
23 3AI8 HNQ 2.73438
24 4G86 BNT 2.8169
25 2B6N ALA PRO THR 2.8777
26 1NW4 IMH 2.89855
27 5O5Y GLC 2.95567
28 4RW3 PLM 2.98013
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.06122
30 6A46 DCM 3.125
31 1F76 ORO 3.27381
32 4NTO 1PW 3.38164
33 3HP9 CF1 3.44828
34 3O01 DXC 3.57143
35 3KB6 LAC 3.59281
36 3E70 GDP 3.65854
37 2XZ9 PYR 3.7037
38 5N26 CPT 3.84615
39 1FHX 4IP 3.87597
40 4WGF HX2 3.90244
41 4IP7 FLC 3.94089
42 2Z49 AMG 3.94089
43 2J5V PCA 4.08719
44 1R6N 434 4.2654
45 4JMU 1ML 4.46429
46 4B5W PYR 4.6875
47 4L80 OXL 5.17241
48 2RDE C2E 5.17928
49 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 5.21739
50 4KAX 4IP 5.32544
51 3NOJ PYR 5.46218
52 2G50 PYR 5.66502
53 4FBL SPD 5.69395
54 2X1L ADN 5.72519
55 2CJU PHX 5.78512
56 5HWK BEZ 5.83333
57 3KO0 TFP 5.94059
58 4K7O EKZ 5.95238
59 2XRH NIO 6
60 1MAI I3P 6.10687
61 5IJJ I6P 6.25
62 1XX6 ADP 6.28272
63 2AWN ADP 6.29921
64 5C1M OLC 6.4
65 2OVD DAO 6.59341
66 6CS8 F9Y 6.60066
67 1HBK MYR 6.74157
68 5IXG OTP 7.10059
69 4KCT PYR 7.38916
70 1JH7 UVC 7.40741
71 4TO8 FLC 7.53425
72 3HQP OXL 7.63547
73 2FXU ATP 8
74 5A96 GTP 8.03213
75 3CYI ATP 8.18182
76 1TOQ AMG 8.27068
77 4AKB GAL 8.27068
78 5LX9 OLB 8.79479
79 1KC7 PPR 9.1133
80 5V4R MGT 9.25926
81 3HY2 ATP 9.70874
82 1S9D AFB 9.7561
83 2Y69 CHD 10.8108
84 5WS9 OXL 11.0837
85 3B8I OXL 11.8467
86 1JAC AMG 12.0301
87 1UGW GAL 12.782
88 1WS5 MMA 12.782
89 1UGY GLA GLC 12.782
90 1UGY GLA BGC 12.782
91 1WS4 GYP 12.782
92 5E5U MLI 13.2576
93 2B99 RDL 14.1026
94 3KP6 SAL 15.894
95 4RJD TFP 21.2121
96 1EBL COA 34.3849
97 3H78 BE2 34.8189
98 5BNS 4VM 36.2776
99 4JD3 COA 46.1756
100 4JD3 PLM 46.1756
Pocket No.: 2; Query (leader) PDB : 2D3M; Ligand: COA; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 2d3m.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1D8C GLV 0.985222
2 1IZC PYR 1.47493
3 5VRH OLB 1.47783
4 3CQD ATP 1.61812
5 3ITJ CIT 1.77515
6 1H16 PYR 1.97044
7 4KVL PLM 2.21675
8 4WBD CIT 2.95567
9 5W0N UPU 2.97767
10 3GQT UFO 3.00752
11 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 3.44828
12 4OCT AKG 3.6036
13 1OIJ AKG 3.65448
14 5EPO TUD 3.81679
15 6F5W KG1 4.06504
16 4WOV 3SM 4.10095
17 2V5K OXM 4.18118
18 5V3Y 5V8 4.54545
19 1WPQ 13P 4.87106
20 4HA6 PXM 4.92611
21 4L9Z OXL 5.01475
22 3G08 FEE 5.26316
23 5TVI O8N 5.43478
24 2W3L DRO 6.25
25 4PZ6 GMP 6.45161
26 5I60 67W 6.50407
27 3HB5 NAP 6.72783
28 2FR6 CTN 6.84932
29 2FR6 URI 6.84932
30 5LOF 70R 7.14286
31 1FAO 4IP 7.93651
32 4BQS K2Q 7.95455
33 4NV1 0FX 8.23045
34 4IHQ ADP 8.37438
35 6BR8 PGV 9.12698
36 5OCA 9QZ 9.21659
37 2DM6 NAP 9.90991
38 3W6G FLC 11.1111
39 4K90 MLA 11.6279
40 1WS4 AMG 12.782
41 3G6M CFF 13.0542
42 2D5X L35 14.1844
43 5BQS 4VN 16.0991
44 5AHW CMP 18.3673
45 4LFL TG6 19.186
46 1M2Z BOG 33.3333
47 3IL6 B83 40.1869
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