Receptor
PDB id Resolution Class Description Source Keywords
4L80 2.01 Å EC: 4.1.3.24 CRYSTAL STRUCTURE OF CHLOROFLEXUS AURANTIACUS MALYL-COA LYAS COMPLEX WITH MAGNESIUM, OXALATE, AND PROPIONYL-COA CHLOROFLEXUS AURANTIACUS TIM BARREL LYASE
Ref.: THE CRYSTAL STRUCTURES OF THE TRI-FUNCTIONAL CHLORO AURANTIACUS AND BI-FUNCTIONAL RHODOBACTER SPHAEROID MALYL-COA LYASES AND COMPARISON WITH CITE-LIKE SUPE ENZYMES AND MALATE SYNTHASES. BMC STRUCT.BIOL. V. 13 28 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1VU F:401;
A:401;
D:401;
B:401;
C:401;
E:401;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
823.597 C24 H40 N7 O17 P3 S CCC(=...
TRS A:404;
D:404;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
OXL F:402;
C:402;
D:402;
B:402;
A:402;
E:402;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
88.019 C2 O4 C(=O)...
MG C:403;
D:403;
B:403;
A:403;
E:403;
F:403;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L80 2.01 Å EC: 4.1.3.24 CRYSTAL STRUCTURE OF CHLOROFLEXUS AURANTIACUS MALYL-COA LYAS COMPLEX WITH MAGNESIUM, OXALATE, AND PROPIONYL-COA CHLOROFLEXUS AURANTIACUS TIM BARREL LYASE
Ref.: THE CRYSTAL STRUCTURES OF THE TRI-FUNCTIONAL CHLORO AURANTIACUS AND BI-FUNCTIONAL RHODOBACTER SPHAEROID MALYL-COA LYASES AND COMPARISON WITH CITE-LIKE SUPE ENZYMES AND MALATE SYNTHASES. BMC STRUCT.BIOL. V. 13 28 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L80 - OXL C2 O4 C(=O)(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L80 - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L80 - OXL C2 O4 C(=O)(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1VU; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 1VU 1 1
2 IVC 0.903226 0.977273
3 BCO 0.903226 0.988636
4 3HC 0.903226 0.977273
5 1HE 0.888 0.945055
6 MLC 0.888 0.966292
7 ACO 0.885246 0.977528
8 HGG 0.88189 0.966292
9 CAA 0.880952 0.977273
10 SCA 0.874016 0.966292
11 3KK 0.870968 0.988636
12 CAO 0.868852 0.934066
13 COS 0.868852 0.944444
14 HXC 0.868217 0.988764
15 OXK 0.864 0.966292
16 FAQ 0.860465 0.966292
17 CO6 0.857143 0.988636
18 CO8 0.854962 0.988764
19 GRA 0.853846 0.966292
20 2MC 0.850394 0.945652
21 5F9 0.848485 0.988764
22 MYA 0.848485 0.988764
23 UCC 0.848485 0.988764
24 DCC 0.848485 0.988764
25 MFK 0.848485 0.988764
26 ST9 0.848485 0.988764
27 TGC 0.847328 0.955556
28 0T1 0.844262 0.965909
29 DCA 0.842975 0.965909
30 FYN 0.84127 0.965909
31 COO 0.837209 0.966292
32 MCA 0.837209 0.977528
33 CS8 0.835821 0.977778
34 COK 0.834646 0.944444
35 SOP 0.834646 0.966292
36 MC4 0.830769 0.935484
37 HDC 0.82963 0.988764
38 COA 0.829268 0.965909
39 CMC 0.828125 0.944444
40 1GZ 0.824427 0.955556
41 COW 0.824427 0.955556
42 IRC 0.824427 0.977273
43 BYC 0.824427 0.966292
44 30N 0.824 0.885417
45 BCA 0.818182 0.955556
46 A1S 0.815385 0.944444
47 ETB 0.813008 0.911111
48 AMX 0.809524 0.954545
49 YNC 0.804348 0.955556
50 CMX 0.80315 0.94382
51 SCO 0.80315 0.94382
52 2CP 0.80303 0.955556
53 2NE 0.8 0.945055
54 1CZ 0.8 0.955556
55 COF 0.796992 0.923913
56 2KQ 0.796992 0.966667
57 3CP 0.796992 0.944444
58 FAM 0.796875 0.923077
59 FCX 0.796875 0.913043
60 CAJ 0.793893 0.966292
61 4CA 0.791045 0.934066
62 HAX 0.790698 0.923077
63 4KX 0.789855 0.934783
64 8Z2 0.785714 0.977778
65 MRR 0.784173 0.988764
66 MRS 0.784173 0.988764
67 WCA 0.782609 0.945055
68 SCD 0.780303 0.94382
69 MCD 0.778626 0.944444
70 CA6 0.778626 0.877551
71 0ET 0.775362 0.966667
72 CIC 0.773723 0.944444
73 CCQ 0.773723 0.945652
74 NMX 0.772727 0.875
75 0FQ 0.768116 0.944444
76 4CO 0.768116 0.934066
77 DAK 0.765957 0.934783
78 NHM 0.764286 0.966667
79 NHW 0.764286 0.966667
80 UOQ 0.764286 0.966667
81 01A 0.76259 0.904255
82 1CV 0.757143 0.966292
83 YE1 0.755556 0.933333
84 HFQ 0.746479 0.923913
85 CA8 0.744526 0.877551
86 F8G 0.741497 0.925532
87 1HA 0.739726 0.945055
88 NHQ 0.737931 0.955056
89 UCA 0.72549 0.966667
90 S0N 0.723404 0.923077
91 01K 0.722973 0.966292
92 7L1 0.721804 0.977528
93 COT 0.718121 0.944444
94 CA3 0.697368 0.944444
95 CO7 0.692857 0.966292
96 CA5 0.685897 0.904255
97 COD 0.671756 0.954545
98 93P 0.670886 0.934066
99 93M 0.660494 0.934066
100 COA PLM 0.655405 0.955556
101 PLM COA 0.655405 0.955556
102 HMG 0.653061 0.933333
103 5TW 0.631579 0.925532
104 4BN 0.631579 0.925532
105 OXT 0.629412 0.925532
106 191 0.612245 0.896907
107 JBT 0.60452 0.90625
108 BSJ 0.58046 0.913979
109 ASP ASP ASP ILE CMC NH2 0.572289 0.923077
110 PAP 0.558333 0.784091
111 PPS 0.532258 0.729167
112 SFC 0.518293 0.966667
113 RFC 0.518293 0.966667
114 A3P 0.508333 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.508197 0.923077
116 0WD 0.5 0.763441
117 PTJ 0.449275 0.842697
118 3AM 0.446281 0.761364
119 PUA 0.445161 0.793478
120 A22 0.437037 0.786517
121 A2D 0.432 0.775281
122 PAJ 0.430657 0.853933
123 3OD 0.428571 0.797753
124 SAP 0.427481 0.8
125 AGS 0.427481 0.8
126 ATR 0.427481 0.772727
127 ADP 0.421875 0.795455
128 A2R 0.419118 0.786517
129 YLP 0.418919 0.898876
130 AN2 0.418605 0.786517
131 OAD 0.414286 0.797753
132 NA7 0.414286 0.829545
133 BA3 0.414062 0.775281
134 HEJ 0.412214 0.795455
135 ATP 0.412214 0.795455
136 AP5 0.410853 0.775281
137 B4P 0.410853 0.775281
138 YLB 0.410596 0.898876
139 ADQ 0.410072 0.777778
140 48N 0.409396 0.802198
141 APR 0.409091 0.775281
142 2A5 0.409091 0.818182
143 AR6 0.409091 0.775281
144 5FA 0.409091 0.795455
145 AQP 0.409091 0.795455
146 ME8 0.408451 0.815217
147 APU 0.407895 0.76087
148 AT4 0.407692 0.808989
149 F2R 0.406452 0.836957
150 M33 0.40458 0.786517
151 9X8 0.404255 0.8
152 NDP 0.402597 0.763441
153 SRP 0.40146 0.808989
154 ANP 0.4 0.777778
155 ATP A A A 0.4 0.744444
Ligand no: 2; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4l80.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L80; Ligand: 1VU; 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: 4l80.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3CV2 OXL 5.45977
Pocket No.: 4; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4l80.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4l80.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4l80.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4l80.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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