-->
Receptor
PDB id Resolution Class Description Source Keywords
1D6H 2.15 Å EC: 2.3.1.74 CHALONE SYNTHASE (N336A MUTANT COMPLEXED WITH COA) MEDICAGO SATIVA POLYPETIDE SYNTHASE FLAVONOID BIOSYNTHESIS MALONYL-COA DECARBOXYLATION SITE-DIRECTED MUTANT TRANSFERASE
Ref.: DISSECTION OF MALONYL-COENZYME A DECARBOXYLATION FR POLYKETIDE FORMATION IN THE REACTION MECHANISM OF A POLYKETIDE SYNTHASE. BIOCHEMISTRY V. 39 890 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:390;
Valid;
none;
Kd = 128 nM
767.534 C21 H36 N7 O16 P3 S CC(C)...
SO4 A:391;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D6H 2.15 Å EC: 2.3.1.74 CHALONE SYNTHASE (N336A MUTANT COMPLEXED WITH COA) MEDICAGO SATIVA POLYPETIDE SYNTHASE FLAVONOID BIOSYNTHESIS MALONYL-COA DECARBOXYLATION SITE-DIRECTED MUTANT TRANSFERASE
Ref.: DISSECTION OF MALONYL-COENZYME A DECARBOXYLATION FR POLYKETIDE FORMATION IN THE REACTION MECHANISM OF A POLYKETIDE SYNTHASE. BIOCHEMISTRY V. 39 890 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1U0W - STL C14 H12 O3 c1cc(ccc1C....
2 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
3 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
5 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
6 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
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 : 1D6H; Ligand: COA; Similar sites found with APoc: 244
This union binding pocket(no: 1) in the query (biounit: 1d6h.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 1UO4 PIH None
3 1HBK MYR None
4 2Z6C FMN None
5 4Z28 BTN None
6 5CHR 4NC 1.45985
7 2Z49 AMG 1.55039
8 2Z3U CRR 1.55039
9 5UGW GSH 1.71429
10 5V3Y 5V8 1.74825
11 2WKQ FMN 1.80723
12 6E1Q CFA 1.80879
13 4Q6R 30J 1.80879
14 2RH1 CAU 1.80879
15 6FQZ 6PG 1.80879
16 5KAU RHQ 1.81818
17 5NM7 GLY 1.8797
18 4HVA 4HV 1.88679
19 4K38 SAM 1.89189
20 4K37 SAM 1.89189
21 3O01 DXC 1.94805
22 5X3R 7Y3 1.95122
23 4RW3 PLM 1.98676
24 4RW3 TDA 1.98676
25 3ITA AIC 1.98864
26 3SHR CMP 2.00669
27 3HQP OXL 2.06718
28 5V1B 8UY 2.08333
29 4G86 BNT 2.11268
30 4D52 GXL 2.22222
31 4BNU 9KQ 2.23048
32 3LST SAH 2.29885
33 2Z6D FMN 2.30769
34 4TQK NAG 2.32558
35 2G50 PYR 2.32558
36 3W5N RAM 2.32558
37 3P7N FMN 2.32558
38 3T50 FMN 2.34375
39 2FHK MFN 2.36486
40 4KBA 1QM 2.41692
41 1A8U BEZ 2.52708
42 5LVP ATP 2.57235
43 1J78 VDY 2.58398
44 3C8Z 5CA 2.58398
45 2OJW ADP 2.60417
46 5TFZ 7BC 2.66667
47 6CI9 F3V 2.7027
48 1I0B PEL 2.71084
49 4V3I ASP LEU THR ARG PRO 2.72374
50 1M2Z BOG 2.72374
51 5CKW ANP 2.84238
52 5CKS GAL 2.849
53 1SDW IYT 2.86624
54 2VWA PTY 2.9703
55 5KR7 6X9 2.99728
56 5KD8 TNR 3.10078
57 3BJC WAN 3.10078
58 4LS7 1X9 3.10078
59 4C9G CXT 3.14465
60 5UC1 486 3.15315
61 2F2G HMH 3.16742
62 5A86 D7E 3.18471
63 5HV0 AKG 3.22581
64 4Y4V DAL 3.24484
65 5BSH PRO 3.2491
66 6FS0 E4W 3.25581
67 2EA1 GPG 3.26531
68 1GNY XYP XYP XYP XYP XYP 3.26797
69 1KC7 PPR 3.35917
70 3NB0 G6P 3.35917
71 5X7Q GLC GLC GLC GLC GLC 3.35917
72 4KCT PYR 3.35917
73 1OLM VTQ 3.35917
74 5X7Q GLC GLC GLC GLC 3.35917
75 5M6N 7H9 3.38983
76 6GBV FMN 3.42466
77 5MJA 7O3 3.60656
78 5WS9 OXL 3.61757
79 1D8C GLV 3.61757
80 3WXL ADP 3.61757
81 4GCZ FMN 3.63636
82 1LBF 137 3.64372
83 1GVE CIT 3.66972
84 1F9V ADP 3.7464
85 1DZK PRZ 3.82166
86 5EO8 TFU 3.85852
87 1Q19 SSC 3.87597
88 5YLF BGC 3.89222
89 3E70 GDP 3.96341
90 6BR8 PGV 3.96825
91 4HIA FMN 3.97727
92 2WOR 2AN 4
93 2XZ9 PYR 4.01235
94 1T9D 1MM 4.13437
95 2FDW D3G 4.13437
96 4OE4 NAD 4.13437
97 5DKK FMN 4.13793
98 1GQG DCD 4.28571
99 4R38 RBF 4.28571
100 5MOB A8S 4.31034
101 5V4R MGT 4.32099
102 4EES FMN 4.34783
103 5KBE IPH 4.36681
104 4WH9 3M8 4.37158
105 5SVV FMN 4.37956
106 5W75 SUC 4.39277
107 4FFG LBS 4.39277
108 3CYI ATP 4.54545
109 3P9T TCL 4.56621
110 4A7W GTP 4.58333
111 3HB5 E2B 4.58716
112 1ZED PNP 4.65116
113 4UBS DIF 4.65116
114 3WFD AXO 4.69484
115 5FYR INS 4.69799
116 2OS2 OGA 4.72441
117 2YBP 2HG 4.72441
118 1R6N 434 4.73934
119 1LK7 DER 4.80349
120 1SZ2 BGC 4.81928
121 3F70 MLZ 4.82456
122 5EFW FMN 4.82759
123 4CJN QNZ 4.82866
124 1TPY 16A 4.87805
125 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 4.90196
126 1US2 XYP XYP XYP XYP 4.90956
127 4L9I 8PR 4.90956
128 5LX9 OLB 4.92958
129 3W6G FLC 5.09259
130 2Q8E OGA 5.11364
131 2P5B OGA 5.11364
132 1ZPD CIT 5.16796
133 2X1L ADN 5.16796
134 1HSR BHO 5.16796
135 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.16796
136 3RGA LSB 5.16796
137 2V5K OXM 5.22648
138 1UJ5 5RP 5.28634
139 3W9R A8S 5.29101
140 2PR5 FMN 5.30303
141 6BU0 IHP 5.34351
142 4QDC ASD 5.42636
143 2Q8G AZX 5.42636
144 2QK4 ATP 5.42636
145 4QDF 30Q 5.42636
146 1SW1 PBE 5.45455
147 1ZEI CRS 5.66038
148 5W7B MYR 5.67376
149 4ZGM 32M 5.7377
150 5B09 4MX 5.76923
151 4WGF HX2 5.85366
152 4B5W PYR 5.85938
153 3NOJ PYR 5.88235
154 2F99 AKV 5.88235
155 3KP6 SAL 5.96026
156 6D5V FVY 5.98802
157 6D5H FV7 5.98802
158 6D5M FW4 5.98802
159 6D59 FVJ 5.98802
160 2GWH PCI 6.04027
161 5NCB JZ3 6.20155
162 3HY2 ATP 6.31068
163 4LO6 SIA GAL 6.31579
164 1J3R 6PG 6.31579
165 6AP8 BNY 6.3197
166 2VWT PYR 6.74157
167 1M26 GAL A2G 6.76692
168 3BF1 PAU 6.82731
169 3CM2 X23 6.92308
170 2W41 ADP 6.97674
171 2XYA 7L4 7.14286
172 5E5U MLI 7.19697
173 5E65 5N6 GAL 7.22892
174 1JQN DCO 7.23514
175 3N7S 3N7 7.29167
176 4QXB OGA 7.35294
177 3BFV ADP 7.38007
178 4NS0 PIO 7.5188
179 1OW4 2AN 7.75194
180 1MH5 HAL 7.76256
181 1Y9Q MED 7.8125
182 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 7.82609
183 1Y7P RIP 8.07175
184 1NU4 MLA 8.24742
185 4RQL SNE 8.26873
186 2P7Q GG6 8.27068
187 4L80 OXL 8.33333
188 2EG5 XTS 8.33333
189 5E58 CPZ 8.52713
190 2WH8 II2 8.52713
191 3SAO NKN 8.75
192 3RV5 DXC 8.98876
193 5XQW 8EU 9.00474
194 5OF1 SAL 9.04762
195 1IIU RTL 9.1954
196 5Y02 HBX 9.34579
197 4MXP DB4 9.45122
198 5F6U 5VK 9.55414
199 3B6C SDN 9.82906
200 4NTO 1PW 10.1449
201 3H4V DVP 10.7639
202 1IHU AF3 10.8527
203 4V2O CLQ 10.9756
204 5C1M OLC 11.2
205 5XEG AKG 11.2554
206 5DJT FMN 11.4754
207 1N8V BDD 11.6071
208 3H0L ADP 11.7021
209 3SLS 77D 12.1711
210 4G0P U5P 12.2449
211 6B21 C9V 12.4031
212 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 12.4514
213 3EW2 BTN 13.3333
214 2Y69 CHD 13.4021
215 4RLT FSE 13.6054
216 1P6O HPY 14.2857
217 4F4S EFO 14.4737
218 5Z84 CHD 15.2941
219 5ZCO CHD 15.2941
220 5W97 CHD 15.2941
221 5AZC PGT 15.3333
222 2B99 RDL 15.3846
223 1HZP DAO 15.8209
224 1WAP TRP 16
225 1OI6 TMP 16.0976
226 1QAW TRP 16.2162
227 1RV1 IMZ 16.4706
228 1N9L FMN 16.5138
229 4I94 ANP 17
230 1UUY PPI 17.9641
231 5BQS 4VN 18.2663
232 3ZZQ TRP 18.4615
233 3ZZS TRP 18.4615
234 4WUJ FMN 20.4082
235 2YKL NLD 20.8333
236 6GMN F4E 24.0385
237 3IL6 B83 24.9221
238 2XRH NIO 25
239 5M36 9SZ 26.3158
240 3H78 BE2 30.0836
241 1EBL COA 35.6467
242 5BNS 4VM 36.5931
243 4JD3 COA 49.5751
244 4JD3 PLM 49.5751
Pocket No.: 2; Query (leader) PDB : 1D6H; 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: 1d6h.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback