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 211 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 166 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: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 CAO 1 1
2 COS 0.913793 0.966292
3 ACO 0.898305 0.934066
4 SOP 0.891667 0.944444
5 COK 0.891667 0.966292
6 3KK 0.883333 0.944444
7 FYN 0.883333 0.965909
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 CO6 0.868852 0.944444
13 1VU 0.868852 0.934066
14 CMC 0.868852 0.944444
15 30N 0.865546 0.946237
16 2MC 0.861789 0.904255
17 3HC 0.854839 0.955056
18 BCO 0.854839 0.944444
19 MLC 0.854839 0.944444
20 1HE 0.854839 0.923913
21 IVC 0.854839 0.955056
22 A1S 0.854839 0.944444
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 CAA 0.848 0.955056
30 MCA 0.848 0.934066
31 HAX 0.844262 0.923077
32 SCO 0.842975 0.94382
33 CMX 0.842975 0.94382
34 MC4 0.84127 0.894737
35 2CP 0.84127 0.934066
36 SCA 0.84127 0.944444
37 FAM 0.836066 0.923077
38 3CP 0.834646 0.944444
39 IRC 0.834646 0.955056
40 1GZ 0.834646 0.934066
41 COF 0.834646 0.923913
42 BYC 0.834646 0.944444
43 HGG 0.834646 0.944444
44 FAQ 0.828125 0.944444
45 BCA 0.828125 0.934066
46 4CA 0.828125 0.934066
47 2NE 0.823077 0.923913
48 GRA 0.821705 0.944444
49 HXC 0.821705 0.923913
50 SCD 0.81746 0.94382
51 MCD 0.816 0.923077
52 CA6 0.816 0.896907
53 TGC 0.815385 0.934066
54 NMX 0.809524 0.875
55 1CZ 0.80916 0.934066
56 CIC 0.80916 0.944444
57 CO8 0.80916 0.923913
58 CAJ 0.80315 0.923077
59 UCC 0.80303 0.923913
60 MYA 0.80303 0.923913
61 DCC 0.80303 0.923913
62 ST9 0.80303 0.923913
63 MFK 0.80303 0.923913
64 0FQ 0.80303 0.944444
65 5F9 0.80303 0.923913
66 4CO 0.80303 0.934066
67 UOQ 0.798507 0.923913
68 NHM 0.798507 0.923913
69 NHW 0.798507 0.923913
70 01A 0.796992 0.904255
71 0ET 0.796992 0.923913
72 HFQ 0.792593 0.923913
73 WCA 0.791045 0.923913
74 1CV 0.791045 0.944444
75 CS8 0.791045 0.913979
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 DAK 0.773723 0.913979
83 YNC 0.773723 0.934066
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 COT 0.736111 0.944444
90 CCQ 0.729927 0.904255
91 CA3 0.726027 0.944444
92 COD 0.704 0.954545
93 CA5 0.701987 0.904255
94 CO7 0.698529 0.944444
95 UCA 0.697368 0.923913
96 93P 0.697368 0.934066
97 93M 0.675159 0.934066
98 OXT 0.642424 0.885417
99 4BN 0.634731 0.885417
100 5TW 0.634731 0.885417
101 JBT 0.616279 0.867347
102 HMG 0.612245 0.912088
103 PLM COA 0.604027 0.892473
104 COA MYR 0.604027 0.892473
105 COA PLM 0.604027 0.892473
106 BSJ 0.60119 0.913979
107 PAP 0.587719 0.784091
108 A3P 0.535088 0.772727
109 PPS 0.533333 0.765957
110 191 0.519737 0.84
111 SFC 0.51875 0.923913
112 RFC 0.51875 0.923913
113 ACE SER ASP ALY THR NH2 COA 0.510989 0.902174
114 0WD 0.510638 0.763441
115 PTJ 0.469697 0.842697
116 3AM 0.469565 0.761364
117 A22 0.457364 0.786517
118 A2D 0.453782 0.775281
119 PUA 0.453333 0.793478
120 PAJ 0.450382 0.853933
121 ATR 0.448 0.772727
122 AGS 0.448 0.8
123 SAP 0.448 0.8
124 3OD 0.447761 0.797753
125 ADP 0.442623 0.795455
126 A2R 0.438462 0.786517
127 BA3 0.434426 0.775281
128 NA7 0.432836 0.829545
129 OAD 0.432836 0.797753
130 ATP 0.432 0.795455
131 B4P 0.430894 0.775281
132 AP5 0.430894 0.775281
133 AQP 0.428571 0.795455
134 AR6 0.428571 0.775281
135 2A5 0.428571 0.818182
136 5FA 0.428571 0.795455
137 APR 0.428571 0.775281
138 YLB 0.427586 0.877778
139 AN2 0.427419 0.786517
140 48N 0.426573 0.782609
141 YLP 0.426573 0.857143
142 ME8 0.426471 0.815217
143 AD9 0.425197 0.777778
144 M33 0.424 0.786517
145 SRP 0.419847 0.808989
146 ANP 0.418605 0.777778
147 ADQ 0.41791 0.777778
148 FYA 0.416058 0.786517
149 5AL 0.415385 0.786517
150 APU 0.414966 0.76087
151 AHX 0.414815 0.802198
152 7D3 0.414634 0.766667
153 NJP 0.413333 0.78022
154 25L 0.413043 0.786517
155 7D4 0.412698 0.766667
156 CA0 0.412698 0.777778
157 ATF 0.412214 0.769231
158 A A A 0.411765 0.786517
159 A2P 0.41129 0.761364
160 8QN 0.410448 0.786517
161 ACP 0.409449 0.797753
162 NPW 0.409396 0.795699
163 NDP 0.409396 0.763441
164 ACQ 0.407692 0.797753
165 ATP A A A 0.407143 0.744444
166 FA5 0.407143 0.788889
167 YAP 0.407143 0.78022
168 TXA 0.405797 0.788889
169 NB8 0.405797 0.782609
170 1ZZ 0.405797 0.815217
171 PAX 0.405063 0.768421
172 AMP 0.404959 0.772727
173 A 0.404959 0.772727
174 DLL 0.404412 0.766667
175 00A 0.404412 0.734043
176 OMR 0.401361 0.826087
177 OOB 0.4 0.766667
178 LAQ 0.4 0.815217
179 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1vgr.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1VGR; Ligand: COA; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 1vgr.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FN1 PYR 0.01381 0.42846 1.17096
2 3R75 PYR 0.03765 0.40373 2.34192
3 2PHR MAN MAN BMA MAN 0.04413 0.40002 2.77778
4 3EF0 ALF 0.02103 0.42344 2.95699
5 3QH2 3NM 0.0296 0.41325 3.16742
6 1YXM ADE 0.004528 0.46312 3.9604
7 4OKD GLC GLC GLC 0.01017 0.43735 3.98126
8 4HY1 19X 0.02299 0.40741 4.10256
9 2UYQ SAM 0.02314 0.41482 4.19355
10 4NAE 1GP 0.02514 0.41855 4.88889
11 3BRE C2E 0.02606 0.41866 5.30726
12 3UVD MB3 0.0321 0.40291 5.64516
13 3ESS 18N 0.04311 0.40302 5.65217
14 3RKR NAP 0.01321 0.42342 5.72519
15 2JBM SRT 0.02509 0.42526 6.35452
16 1XNK XS2 0.02776 0.4033 6.63265
17 1L5Y BEF 0.003345 0.45651 7.09677
18 3GLC R5P 0.02865 0.40261 7.79661
19 1ZX5 LFR 0.04112 0.42669 8.19672
20 1SQS TLA 0.03365 0.40364 8.67769
21 4YCA NDP 0.005586 0.40188 9.18367
22 1XA4 COA 0.0000003455 0.58752 22.0141
23 1MFI FHC 0.03935 0.40968 22.807
24 1XVV CCQ 0.000001369 0.48255 24.7549
25 1NME 159 0.03627 0.40843 25
26 2GCE RFC 0.0000003637 0.56109 28.3333
27 2GCE SFC 0.0000003559 0.48815 28.3333
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