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Receptor
PDB id Resolution Class Description Source Keywords
3UBM 1.99 Å EC: 2.8.3.- FORMYL-COA:OXALATE COA-TRANSFERASE FROM ACETOBACTER ACETI ACETOBACTER ACETI TRANSFERASE
Ref.: FORMYL-COENZYME A (COA): OXALATE COA-TRANSFERASE FR ACIDOPHILE ACETOBACTER ACETI HAS A DISTINCTIVE ELEC SURFACE AND INHERENT ACID STABILITY. PROTEIN SCI. V. 21 686 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:2001;
B:2004;
C:2002;
D:2003;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
3UBM 1.99 Å EC: 2.8.3.- FORMYL-COA:OXALATE COA-TRANSFERASE FROM ACETOBACTER ACETI ACETOBACTER ACETI TRANSFERASE
Ref.: FORMYL-COENZYME A (COA): OXALATE COA-TRANSFERASE FR ACIDOPHILE ACETOBACTER ACETI HAS A DISTINCTIVE ELEC SURFACE AND INHERENT ACID STABILITY. PROTEIN SCI. V. 21 686 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3UBM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 1PT8 - OXL C2 O4 C(=O)(C(=O....
2 1PT5 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 1Q7E - MET C5 H11 N O2 S CSCC[C@@H]....
4 1Q6Y - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 1P5R - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1T3Z - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
7 1VGR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VJO - OXL C2 O4 C(=O)(C(=O....
9 1VGQ - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
10 3UBM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1PT8 - OXL C2 O4 C(=O)(C(=O....
2 1PT5 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 1Q7E - MET C5 H11 N O2 S CSCC[C@@H]....
4 1Q6Y - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 1P5R - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1T3Z - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
7 1VGR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VJO - OXL C2 O4 C(=O)(C(=O....
9 1VGQ - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
10 3UBM - 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 : 3UBM; Ligand: COA; Similar sites found with APoc: 101
This union binding pocket(no: 1) in the query (biounit: 3ubm.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1YY5 FAD 1.16959
2 5CLO NS8 1.53509
3 6EL3 NAP 1.5748
4 5DF1 NAP 1.63043
5 5DF1 58X 1.63043
6 2WOX NDP 1.75439
7 1NAA 6FA 1.75439
8 3QWI CUE 1.85185
9 3QWI NAP 1.85185
10 1XHC FAD 1.90736
11 5N5S NAP 1.94175
12 1BW9 PPY 1.96629
13 1C1X HFA 1.97183
14 1H82 FAD 1.97368
15 1H82 GZZ 1.97368
16 3T31 FAD 2.0595
17 3T31 DCQ 2.0595
18 1R6D NAD 2.07715
19 2QE0 NAP 2.19298
20 2BJK NAD 2.19298
21 4BWL MN9 2.30263
22 1RYD GLC 2.32558
23 4YCA NDP 2.38095
24 4A59 AMP 2.41228
25 5MLR GRQ 2.43309
26 5MLR NAP 2.43309
27 4RPL 3UC 2.50627
28 4RPL FAD 2.50627
29 2WET FAD 2.63158
30 3RKR NAP 2.67176
31 1YQZ FAD 2.73973
32 3DXY SAM 2.75229
33 5DNK SAH 2.85088
34 1DCP HBI 2.88462
35 2F6U CIT 2.99145
36 1CER NAD 3.02115
37 4NAE 1GP 3.11111
38 5KMS FAD 3.20988
39 5EJ2 NAD 3.24675
40 2V6G NAP 3.2967
41 3AB1 FAD 3.33333
42 3BRE C2E 3.35196
43 1QXA GLY GLY GLY 3.40426
44 4YDD MGD 3.6036
45 4YDD MD1 3.6036
46 1YJQ NAP 3.63036
47 5UAV NDP 3.72671
48 5UAV TFB 3.72671
49 1YXM ADE 3.72807
50 2GZ3 NAP 3.82514
51 3KLJ FAD 3.8961
52 1ZGA SAH 3.92157
53 5YSI NCA 3.94737
54 5UAO FAD 3.94737
55 5JCM FAD 3.99113
56 5JCM ISD 3.99113
57 5JCM NAD 3.99113
58 1ZX5 LFR 4
59 1OC2 NAD 4.02299
60 1OC2 TDX 4.02299
61 5XG5 A2G 4.13793
62 4EUE NAI 4.54545
63 5BJX NAD 4.64481
64 5BJX UDP 4.64481
65 3UVD MB3 4.83871
66 4RM0 FUC NAG GAL 5.06329
67 1NVM NAD 5.21739
68 2AQJ FAD 5.26316
69 5IM3 DTP 5.26316
70 1ZEM NAD 5.34351
71 5OVK NDP 5.46875
72 2Q46 NAP 5.5336
73 1L7N ALF 5.6872
74 6EK3 OUL 5.88235
75 1I7Q PYR 5.92105
76 5UCD NAP 6.14035
77 2PZM NAD 6.36364
78 2PZM UDP 6.36364
79 3C3D FO1 6.43087
80 5F7J ADE 6.5625
81 3QJ4 FAD 6.72515
82 3CGB FAD 6.79825
83 4WCX MET 6.79825
84 2FKA BEF 6.97674
85 1MFI FHC 7.01754
86 1KY8 NAP 8.11403
87 5TCI MLI 8.29268
88 3QH2 3NM 8.59729
89 5XNC MTA 8.89488
90 1BXK NAD 9.29577
91 1KYZ SAH 9.58904
92 4Z0H NAD 10.479
93 2NXE SAM 11.811
94 3QV1 NAD 12.1951
95 2Q1W NAD 12.6126
96 3H8V ATP 12.6712
97 1L5Y BEF 12.9032
98 5THQ NDP 13.6029
99 5FA5 MTA 20
100 2GCE RFC 34.8684
101 2GCE SFC 34.8684
Pocket No.: 2; Query (leader) PDB : 3UBM; Ligand: COA; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 3ubm.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 2.10526
2 1RZU ADP 2.26804
3 2FN1 PYR 2.28833
4 3B6O TMP 2.42915
5 3OJF NDP 2.72374
6 3OJF IMJ 2.72374
7 3RJ5 NAD 2.75591
8 5HCF BGC 3.69004
9 3BP1 GUN 3.7931
10 5CG1 NAD BBN 3.93443
11 2AWN ADP 5.77428
12 1QG6 NAD 6.51341
13 1QG6 TCL 6.51341
14 1UI0 URA 7.31707
15 4CS9 AMP 7.93651
16 2AJH MET 9.18367
Pocket No.: 3; Query (leader) PDB : 3UBM; Ligand: COA; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 3ubm.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3AKI AH8 1.97368
2 5A1S FLC 2.45536
3 1MJT ITU 3.7464
4 4B2D SER 4.16667
5 4U00 ADP 4.5082
6 1MAI I3P 5.34351
7 6A46 DCM 8.20312
Pocket No.: 4; Query (leader) PDB : 3UBM; Ligand: COA; Similar sites found with APoc: 27
This union binding pocket(no: 4) in the query (biounit: 3ubm.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2YYY NAP 1.45773
2 2D2I NAP 1.57895
3 1I8T FAD 1.63488
4 3UOY FAD 1.75439
5 3UOY NAP 1.75439
6 3B20 NAD 1.76991
7 3V1Y NAD 1.78042
8 1VJ7 GPX 2.79898
9 2VDV SAM 3.25203
10 1U3G ADP 3.7037
11 4DSG FAD 4.16667
12 3BIB PSF 4.31034
13 3KCC CMP 4.61538
14 5ENZ UDP 4.67532
15 4BTV RB3 4.94186
16 5LD5 NAD 5.02793
17 5ME4 HP4 5.10949
18 3HVJ 705 5.42986
19 4YRY NAD 5.43478
20 2FLI DX5 6.36364
21 3AYI HCI 6.57895
22 3AYI FAD 6.57895
23 2WJH FLC 6.62651
24 2QGI UDP 8.06452
25 4RYV ZEA 8.3871
26 1JNR FAD 8.77193
27 1M26 GAL A2G 12.782
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