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Receptor
PDB id Resolution Class Description Source Keywords
1T3Z 2.3 Å EC: 2.8.3.16 FORMYL-COA TRANFERASE MUTANT ASP169 TO SER OXALOBACTER FORMIGENES COA TRANSFERASE OXALATE OXALATE DEGRADATION INTERTWINED FOLD CAIB-BAIF FAMILY COA COMPLEX TRANSFERASE
Ref.: KINETIC AND MECHANISTIC CHARACTERIZATION OF THE FOR TRANSFERASE FROM OXALOBACTER FORMIGENES J.BIOL.CHEM. V. 279 36003 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAO A:429;
B:1429;
Valid;
Valid;
none;
none;
submit data
783.534 C21 H36 N7 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VGR 2.1 Å EC: 2.8.3.16 FORMYL-COA TRANSFERASE MUTANT ASP169 TO GLU OXALOBACTER FORMIGENES COA TRANSFERASE OXALATE OXALATE DEGRADATION INTERTWINED FOLD CAIB-BAIF FAMILY COA COMPLEX TRANSFERASE
Ref.: KINETIC AND MECHANISTIC CHARACTERIZATION OF THE FOR TRANSFERASE FROM OXALOBACTER FORMIGENES J.BIOL.CHEM. V. 279 36003 2004
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1P5R - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1T3Z - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
3 1VGR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2VJO - OXL C2 O4 C(=O)(C(=O....
5 1VGQ - CAO C21 H36 N7 O17 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: CAO; Similar ligands found: 189
No: Ligand ECFP6 Tc MDL keys Tc
1 CAO 1 1
2 COS 0.913793 0.966292
3 ACO 0.898305 0.934066
4 COK 0.891667 0.966292
5 SOP 0.891667 0.944444
6 FYN 0.883333 0.965909
7 3KK 0.883333 0.944444
8 OXK 0.876033 0.944444
9 COA 0.871795 0.965909
10 0T1 0.871795 0.94382
11 DCA 0.87069 0.922222
12 1VU 0.868852 0.934066
13 CO6 0.868852 0.944444
14 CMC 0.868852 0.944444
15 30N 0.865546 0.946237
16 2MC 0.861789 0.904255
17 1HE 0.854839 0.923913
18 MLC 0.854839 0.944444
19 3HC 0.854839 0.955056
20 BCO 0.854839 0.944444
21 A1S 0.854839 0.944444
22 IVC 0.854839 0.955056
23 ETB 0.854701 0.89011
24 FCX 0.85124 0.913043
25 AMX 0.85 0.954545
26 COW 0.849206 0.934066
27 2KQ 0.849206 0.923913
28 COO 0.848 0.944444
29 MCA 0.848 0.934066
30 CAA 0.848 0.955056
31 HAX 0.844262 0.923077
32 CMX 0.842975 0.94382
33 SCO 0.842975 0.94382
34 2CP 0.84127 0.934066
35 MC4 0.84127 0.894737
36 SCA 0.84127 0.944444
37 FAM 0.836066 0.923077
38 3CP 0.834646 0.944444
39 HGG 0.834646 0.944444
40 BYC 0.834646 0.944444
41 1GZ 0.834646 0.934066
42 COF 0.834646 0.923913
43 IRC 0.834646 0.955056
44 FAQ 0.828125 0.944444
45 4CA 0.828125 0.934066
46 BCA 0.828125 0.934066
47 2NE 0.823077 0.923913
48 HXC 0.821705 0.923913
49 GRA 0.821705 0.944444
50 SCD 0.81746 0.94382
51 CA6 0.816 0.896907
52 MCD 0.816 0.923077
53 TGC 0.815385 0.934066
54 NMX 0.809524 0.875
55 CIC 0.80916 0.944444
56 CO8 0.80916 0.923913
57 1CZ 0.80916 0.934066
58 CAJ 0.80315 0.923077
59 MYA 0.80303 0.923913
60 0FQ 0.80303 0.944444
61 UCC 0.80303 0.923913
62 ST9 0.80303 0.923913
63 5F9 0.80303 0.923913
64 DCC 0.80303 0.923913
65 MFK 0.80303 0.923913
66 4CO 0.80303 0.934066
67 NHW 0.798507 0.923913
68 UOQ 0.798507 0.923913
69 NHM 0.798507 0.923913
70 0ET 0.796992 0.923913
71 01A 0.796992 0.904255
72 HFQ 0.792593 0.923913
73 WCA 0.791045 0.923913
74 CS8 0.791045 0.913979
75 1CV 0.791045 0.944444
76 YE1 0.790698 0.933333
77 HDC 0.785185 0.923913
78 4KX 0.785185 0.913979
79 MRS 0.779412 0.923913
80 MRR 0.779412 0.923913
81 CA8 0.778626 0.896907
82 YNC 0.773723 0.934066
83 DAK 0.773723 0.913979
84 S0N 0.768657 0.923077
85 8Z2 0.768116 0.913979
86 1HA 0.758865 0.923913
87 NHQ 0.757143 0.955056
88 01K 0.741259 0.944444
89 F8G 0.736111 0.885417
90 COT 0.736111 0.944444
91 CCQ 0.729927 0.904255
92 7L1 0.728682 0.934066
93 CA3 0.726027 0.944444
94 COD 0.704 0.954545
95 CA5 0.701987 0.904255
96 CO7 0.698529 0.944444
97 93P 0.697368 0.934066
98 UCA 0.697368 0.923913
99 93M 0.675159 0.934066
100 OXT 0.642424 0.885417
101 4BN 0.634731 0.885417
102 5TW 0.634731 0.885417
103 JBT 0.616279 0.867347
104 HMG 0.612245 0.912088
105 COA PLM 0.604027 0.892473
106 PLM COA 0.604027 0.892473
107 BSJ 0.60119 0.913979
108 PAP 0.587719 0.784091
109 ASP ASP ASP ILE CMC NH2 0.564417 0.902174
110 A3P 0.535088 0.772727
111 PPS 0.533333 0.765957
112 191 0.519737 0.84
113 RFC 0.51875 0.923913
114 SFC 0.51875 0.923913
115 0WD 0.510638 0.763441
116 ACE SER ASP ALY THR NH2 COA 0.50838 0.902174
117 PTJ 0.469697 0.842697
118 3AM 0.469565 0.761364
119 A22 0.457364 0.786517
120 A2D 0.453782 0.775281
121 PUA 0.453333 0.793478
122 PAJ 0.450382 0.853933
123 AGS 0.448 0.8
124 SAP 0.448 0.8
125 ATR 0.448 0.772727
126 3OD 0.447761 0.797753
127 ADP 0.442623 0.795455
128 A2R 0.438462 0.786517
129 BA3 0.434426 0.775281
130 OAD 0.432836 0.797753
131 NA7 0.432836 0.829545
132 ATP 0.432 0.795455
133 HEJ 0.432 0.795455
134 AP5 0.430894 0.775281
135 B4P 0.430894 0.775281
136 AR6 0.428571 0.775281
137 APR 0.428571 0.775281
138 2A5 0.428571 0.818182
139 5FA 0.428571 0.795455
140 AQP 0.428571 0.795455
141 YLB 0.427586 0.877778
142 AN2 0.427419 0.786517
143 48N 0.426573 0.782609
144 YLP 0.426573 0.857143
145 ME8 0.426471 0.815217
146 AD9 0.425197 0.777778
147 M33 0.424 0.786517
148 9X8 0.422222 0.78022
149 SRP 0.419847 0.808989
150 ANP 0.418605 0.777778
151 ADQ 0.41791 0.777778
152 FYA 0.416058 0.786517
153 AT4 0.416 0.808989
154 5AL 0.415385 0.786517
155 APU 0.414966 0.76087
156 AHX 0.414815 0.802198
157 7D3 0.414634 0.766667
158 F2R 0.413333 0.836957
159 NJP 0.413333 0.78022
160 25L 0.413043 0.786517
161 CA0 0.412698 0.777778
162 7D4 0.412698 0.766667
163 ATF 0.412214 0.769231
164 A A A 0.411765 0.786517
165 A2P 0.41129 0.761364
166 8QN 0.410448 0.786517
167 ACP 0.409449 0.797753
168 NPW 0.409396 0.795699
169 NDP 0.409396 0.763441
170 ACQ 0.407692 0.797753
171 ATP A A A 0.407143 0.744444
172 B5Y 0.407143 0.76087
173 YAP 0.407143 0.78022
174 FA5 0.407143 0.788889
175 NB8 0.405797 0.782609
176 1ZZ 0.405797 0.815217
177 TXA 0.405797 0.788889
178 PAX 0.405063 0.768421
179 A 0.404959 0.772727
180 AMP 0.404959 0.772727
181 DLL 0.404412 0.766667
182 00A 0.404412 0.734043
183 DQV 0.402778 0.786517
184 OMR 0.401361 0.826087
185 LAQ 0.4 0.815217
186 9ZA 0.4 0.791209
187 9ZD 0.4 0.791209
188 OOB 0.4 0.766667
189 25A 0.4 0.775281
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VGR; Ligand: COA; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 1vgr.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3AKI AH8 1.17096
2 5OCQ CIT 1.75439
3 2AWN ADP 1.83727
4 1WD4 AHR 1.87354
5 4A59 AMP 2.10773
6 5F7J ADE 2.5
7 3TAO PGH 2.99625
8 4Q3S X7A 3.11688
9 3QH2 3NM 3.16742
10 1U3G ADP 3.1746
11 4CS9 AMP 3.1746
12 2F6U CIT 3.4188
13 3PUA OGA 3.57143
14 1TZD ADP 3.63636
15 1YXM ADE 3.9604
16 6EK3 OUL 4.0724
17 1C1X HFA 4.78873
18 5TCI MLI 4.87805
19 4NAE 1GP 4.88889
20 2NU8 COA 4.91803
21 1J71 THR ILE THR SER 5.08982
22 5L2R MLA 5.15223
23 3BRE C2E 5.30726
24 1SW0 PGA 5.64516
25 3ESS 18N 5.65217
26 3RKR NAP 5.72519
27 4IU0 ABH 5.75758
28 6F9G PUT 6.23053
29 2JBM SRT 6.35452
30 3KP6 SAL 6.62252
31 2Z49 AMG 6.79157
32 5OES ADP 6.79157
33 1L5Y BEF 7.09677
34 5YSI NCA 7.23684
35 6FTB M0E 7.61905
36 1QKQ MAN 7.74648
37 6ACS CIT 7.75194
38 1ZX5 LFR 8.19672
39 3PA8 621 11.0236
40 3KIF GDL 11.3208
41 2YPI PGA 18.6235
42 1XA4 COA 22.0141
43 1MFI FHC 22.807
44 1XVV CCQ 24.7549
45 2GCE SFC 28.3333
46 2GCE RFC 28.3333
Pocket No.: 2; Query (leader) PDB : 1VGR; Ligand: COA; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 1vgr.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 2FN1 PYR 1.17096
2 5EYY MDM 2.10773
3 2CXG GLC GLC 2.34192
4 5M4Q PRO 2.34192
5 3R75 PYR 2.34192
6 1CT9 GLN 2.34192
7 2PHR MAN MAN BMA MAN 2.77778
8 3EF0 ALF 2.95699
9 2FLI DX5 3.18182
10 4O4Z N2O 3.24675
11 5A1S FLC 3.27869
12 5YJS SAL 3.33333
13 1I7Q PYR 3.62694
14 1T3D CYS 3.80623
15 4OKD GLC GLC GLC 3.98126
16 4HY1 19X 4.10256
17 2UYQ SAM 4.19355
18 1T0S BML 4.54545
19 1W8S FBP 4.56274
20 5TQZ GLC 4.66667
21 5CK5 GDP 4.74684
22 4LHD GLY 4.91803
23 3UVD MB3 5.64516
24 1XNK XS2 6.63265
25 2GJP MAL 7.02576
26 2D3N GLC GLC GLC 7.25995
27 3GLC R5P 7.79661
28 1SQS TLA 8.67769
29 4YCA NDP 9.18367
30 1ZEI CRS 9.43396
31 3AB4 LYS 9.55056
32 2HYR BGC GLC 9.83607
33 2GUC MAN 9.83607
34 2NU5 NAG 9.83607
35 2GUD MAN 9.83607
36 5LXB 7A9 10.7438
37 3TTZ 07N 13.1313
38 5DQY BEZ 21.9048
39 1NME 159 25
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