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: 149
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 MLC 0.888 0.966292
6 1HE 0.888 0.945055
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 COS 0.868852 0.944444
13 CAO 0.868852 0.934066
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 DCC 0.848485 0.988764
23 MFK 0.848485 0.988764
24 ST9 0.848485 0.988764
25 UCC 0.848485 0.988764
26 MYA 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 MCA 0.837209 0.977528
32 COO 0.837209 0.966292
33 CS8 0.835821 0.977778
34 SOP 0.834646 0.966292
35 COK 0.834646 0.944444
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 IRC 0.824427 0.977273
42 COW 0.824427 0.955556
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 SCO 0.80315 0.94382
51 CMX 0.80315 0.94382
52 2CP 0.80303 0.955556
53 2NE 0.8 0.945055
54 1CZ 0.8 0.955556
55 3CP 0.796992 0.944444
56 2KQ 0.796992 0.966667
57 COF 0.796992 0.923913
58 FCX 0.796875 0.913043
59 FAM 0.796875 0.923077
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 CCQ 0.773723 0.945652
73 CIC 0.773723 0.944444
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 1HA 0.739726 0.945055
87 NHQ 0.737931 0.955056
88 UCA 0.72549 0.966667
89 S0N 0.723404 0.923077
90 01K 0.722973 0.966292
91 COT 0.718121 0.944444
92 CA3 0.697368 0.944444
93 CO7 0.692857 0.966292
94 CA5 0.685897 0.904255
95 COD 0.671756 0.954545
96 93P 0.670886 0.934066
97 93M 0.660494 0.934066
98 PLM COA 0.655405 0.955556
99 COA PLM 0.655405 0.955556
100 COA MYR 0.655405 0.955556
101 HMG 0.653061 0.933333
102 4BN 0.631579 0.925532
103 5TW 0.631579 0.925532
104 OXT 0.629412 0.925532
105 191 0.612245 0.896907
106 JBT 0.60452 0.90625
107 BSJ 0.58046 0.913979
108 PAP 0.558333 0.784091
109 PPS 0.532258 0.729167
110 RFC 0.518293 0.966667
111 SFC 0.518293 0.966667
112 ACE SER ASP ALY THR NH2 COA 0.510753 0.923077
113 A3P 0.508333 0.772727
114 0WD 0.5 0.763441
115 PTJ 0.449275 0.842697
116 3AM 0.446281 0.761364
117 PUA 0.445161 0.793478
118 A22 0.437037 0.786517
119 A2D 0.432 0.775281
120 PAJ 0.430657 0.853933
121 3OD 0.428571 0.797753
122 SAP 0.427481 0.8
123 AGS 0.427481 0.8
124 ATR 0.427481 0.772727
125 ADP 0.421875 0.795455
126 A2R 0.419118 0.786517
127 YLP 0.418919 0.898876
128 AN2 0.418605 0.786517
129 NA7 0.414286 0.829545
130 OAD 0.414286 0.797753
131 BA3 0.414062 0.775281
132 ATP 0.412214 0.795455
133 AP5 0.410853 0.775281
134 B4P 0.410853 0.775281
135 YLB 0.410596 0.898876
136 ADQ 0.410072 0.777778
137 48N 0.409396 0.802198
138 APR 0.409091 0.775281
139 AQP 0.409091 0.795455
140 5FA 0.409091 0.795455
141 2A5 0.409091 0.818182
142 AR6 0.409091 0.775281
143 ME8 0.408451 0.815217
144 APU 0.407895 0.76087
145 M33 0.40458 0.786517
146 NDP 0.402597 0.763441
147 SRP 0.40146 0.808989
148 ATP A A A 0.4 0.744444
149 ANP 0.4 0.777778
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: 6
This union binding pocket(no: 1) in the query (biounit: 4l80.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R4S SIA 0.03795 0.40389 1.72414
2 1P7T ACO 0.000003558 0.53151 4.02299
3 5E9X 5LA 0.0001077 0.48825 4.02299
4 5LFV SIA GAL NAG 0.02039 0.40044 4.73186
5 1YQC GLV 0.01042 0.42226 5.29412
6 3OYZ ACO 0.000000003763 0.64109 6.03448
Pocket No.: 2; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found: 160
This union binding pocket(no: 3) in the query (biounit: 4l80.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MMR ABH 0.01015 0.4195 1.43678
2 1RRM APR 0.006517 0.44338 1.72414
3 2J3M PRI 0.006842 0.43882 1.72414
4 2J3M ATP 0.007239 0.43456 1.72414
5 1IHU AF3 0.0185 0.41361 1.72414
6 1IHU ADP 0.0197 0.41361 1.72414
7 2PTR 2SA 0.02425 0.41213 1.72414
8 2ABJ CBC 0.0306 0.40648 1.72414
9 1MO9 FAD 0.01319 0.45227 2.01149
10 3QFU ADP 0.00454 0.43555 2.01149
11 1Q19 APC 0.01429 0.41607 2.01149
12 2NVK FAD 0.03062 0.4106 2.01149
13 5F1X ATP 0.02255 0.40458 2.01149
14 3OEN GLU 0.02507 0.405 2.0979
15 4FCW ADP 0.01563 0.40007 2.2508
16 3FMI KAP 0.00599 0.44941 2.39044
17 4HJY NAG NAG NAG 0.01996 0.42407 2.42718
18 4H8N NDP 0.01108 0.43401 2.58065
19 3ICT FAD 0.03916 0.41519 2.58621
20 4Z24 FAD 0.02683 0.407 2.58621
21 1JWY ADP 0.01543 0.40444 2.58621
22 1EE0 CAA 0.03847 0.40437 2.58621
23 2CJ9 SSA 0.02548 0.40178 2.58621
24 4MXP DB4 0.02145 0.40798 2.7439
25 5WX3 COA 0.01402 0.4263 2.77778
26 3ZL8 ADP 0.006637 0.43494 2.87356
27 3AWJ COA 0.01168 0.42461 2.87356
28 4AF0 IMP 0.007102 0.42229 2.87356
29 4WHZ 3NL 0.02754 0.42098 2.87356
30 5K5M 68T 0.01822 0.41206 2.87356
31 2EFX NFA 0.008125 0.4107 2.87356
32 5JWC FAD 0.04259 0.4105 2.87356
33 5I0H ADP BEF 0.02285 0.404 2.87356
34 1F9V ADP 0.006367 0.40342 2.88184
35 5UR1 YY9 0.02514 0.42101 2.89389
36 1NW4 IMH 0.03736 0.40418 2.89855
37 4I5I NAD 0.02757 0.40119 3.13589
38 4C2V YJA 0.04178 0.40492 3.15789
39 4W93 3L9 0.009657 0.44085 3.16092
40 1PIG AGL GLC HMC AGL GLC BGC 0.01817 0.43127 3.16092
41 1N1G BCP 0.02531 0.41733 3.16092
42 5M67 NAD 0.04956 0.41298 3.16092
43 3GDQ ADP 0.02416 0.40651 3.16092
44 5FXD H7Y 0.01524 0.40232 3.16092
45 4KXQ APR 0.01299 0.41541 3.20285
46 3WG6 NDP 0.0005405 0.513 3.25733
47 3FXU TSU 0.01629 0.42866 3.27869
48 3DLS ADP 0.008317 0.42353 3.28358
49 1IN4 ADP 0.01855 0.40897 3.29341
50 1C9K 5GP 0.0008409 0.46826 3.33333
51 2GQT FAD 0.01705 0.44289 3.35821
52 4RLE 2BA 0.02211 0.41432 3.4188
53 4Q3S X7A 0.01323 0.41215 3.44828
54 1N4H REA 0.02716 0.4082 3.4749
55 2WZM NA7 0.004013 0.44428 3.53357
56 4AVB CMP 0.009906 0.41728 3.6036
57 1D8C GLV 0.00000002228 0.68405 3.73563
58 1AMU AMP 0.01611 0.41578 3.73563
59 3QDK QDK 0.00932 0.40647 3.73563
60 2O7B HC4 0.02171 0.40418 3.73563
61 3D91 REM 0.02911 0.42635 3.81232
62 3ITJ FAD 0.02509 0.42967 3.84615
63 2PZ8 APC 0.02358 0.40958 3.87324
64 1P7T PYR 0.000000008288 0.65883 4.02299
65 5E9X 5LA 0.00007332 0.54198 4.02299
66 2Q4H AMP 0.01128 0.43896 4.02299
67 4IXH IMP 0.009735 0.41757 4.02299
68 3WXM GTP 0.01929 0.41671 4.02299
69 2ZPA ADP 0.01457 0.40102 4.02299
70 3D72 FAD 0.002588 0.46758 4.02685
71 3G5D 1N1 0.04889 0.41868 4.1958
72 3B4Y F42 0.01111 0.43115 4.31034
73 2C6Q NDP 0.02037 0.42198 4.31034
74 2C6Q IMP 0.01214 0.41469 4.31034
75 2WN6 NDP 0.0239 0.41035 4.31034
76 1P3D ANP 0.01723 0.40748 4.31034
77 2G50 PYR 0.0001682 0.4725 4.5977
78 3UWV 2PG 0.02534 0.40726 4.5977
79 1WD4 AHR 0.0007658 0.40196 4.5977
80 2HMT NAI 0.03819 0.40546 4.86111
81 1JQN DCO 0.000001632 0.47006 4.88506
82 2PID YSA 0.02134 0.40762 4.88506
83 1FNN ADP 0.02174 0.40418 4.88506
84 5L2J 70E 0.02337 0.44152 5.10204
85 5L2J 6UL 0.02239 0.44152 5.10204
86 5A89 ADP 0.02922 0.4187 5.12821
87 5A89 FMN 0.02922 0.4187 5.12821
88 4IP7 FLC 0.0003316 0.48171 5.17241
89 4KCF AKM 0.009397 0.42622 5.17241
90 4NG2 OHN 0.01882 0.40119 5.30973
91 2NTK IMP 0.01138 0.41072 5.40541
92 3CV2 OXL 0.000000009655 0.70285 5.45977
93 3S5W FAD 0.03907 0.42015 5.45977
94 2Q8Z NUP 0.01487 0.41451 5.55556
95 1ZDU P3A 0.03854 0.40175 5.71429
96 2J5V PCA 0.002741 0.43313 5.74713
97 5I0F GLC GLC 0.01822 0.40239 5.74713
98 4EIL NDP 0.04519 0.40178 5.74713
99 5O4J PJL 0.01418 0.42356 5.83942
100 1I52 CTP 0.01868 0.41697 5.9322
101 1P72 ADP 0.01255 0.43774 5.98802
102 1IXE COA 0.02228 0.40323 6.03448
103 5LW0 AR6 0.0306 0.40135 6.06061
104 3IUY AMP 0.02722 0.40185 6.14035
105 3TDH AMP 0.02232 0.40331 6.19469
106 2VOH CIT 0.001533 0.41875 6.36943
107 3KH5 ADP 0.04142 0.42691 6.42857
108 3FRK TQP 0.01168 0.43186 6.6092
109 2V6G NAP 0.02964 0.41302 6.6092
110 3DFR NDP 0.03666 0.40567 6.79012
111 3G6K POP 0.009016 0.44509 6.81818
112 3G6K FAD 0.009909 0.44509 6.81818
113 2C0U FAD NBT 0.007981 0.44072 6.89655
114 2V5K OXM 0.0000008783 0.60489 6.96864
115 3H22 B53 0.01076 0.41892 7.07071
116 2JJK R15 0.02734 0.41937 7.10059
117 3AJ4 SEP 0.00178 0.4123 7.14286
118 5KZD RCJ 0.007901 0.4266 7.16724
119 1JGT APC 0.03031 0.41704 7.18391
120 1JGT CMA 0.03506 0.4134 7.18391
121 1LRW PQQ 0.02523 0.40899 7.22892
122 1IZC PYR 0.0000001079 0.5796 7.37463
123 1NVM NAD 0.02058 0.429 7.47126
124 2VYN NAD 0.04519 0.40493 7.55287
125 4KCT PYR 0.0002392 0.4931 7.75862
126 3UYK 0CX 0.04574 0.40459 7.75862
127 4B5W PYR 0.000006499 0.63438 7.8125
128 4EES FMN 0.0007582 0.48589 7.82609
129 3IHZ FK5 0.01459 0.43119 7.93651
130 5ODQ 9SB 0.002571 0.46532 8.02676
131 3FIU POP 0.003813 0.42728 8.03213
132 4FJU NAI 0.004016 0.46785 8.04598
133 4D04 FAD 0.03161 0.44254 8.04598
134 4D04 NAP 0.03161 0.44254 8.04598
135 3ZOK NAD 0.03349 0.41549 8.04598
136 3OV6 MK0 0.01403 0.41895 8.06045
137 1D6H COA 0.02308 0.4347 8.33333
138 2VJ8 HA2 0.03919 0.40116 8.33333
139 4D3F NAP 0.0253 0.40878 8.3871
140 3HQP OXL 0.0001691 0.49219 8.62069
141 1G72 PQQ 0.02232 0.41149 8.69565
142 1YIQ PQQ 0.01991 0.4083 8.90805
143 4D81 ADP 0.01103 0.40789 9.18728
144 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.04349 0.40218 9.44444
145 2ZE7 DST 0.006076 0.44111 9.48617
146 2ZE7 AMP 0.008415 0.4337 9.48617
147 1SAY PYR 0.02438 0.41306 9.77011
148 1XNG ATP 0.01194 0.42241 10.0746
149 3HGM ATP 0.02717 0.40563 10.8844
150 4WJT NAG 0.02073 0.40304 11.3772
151 2VWT PYR 0.000001599 0.57454 12.3596
152 2XZ9 PYR 0.000007615 0.56381 13.5802
153 4P53 NAI 0.02891 0.40985 13.7931
154 3VCY UD1 0.03119 0.40925 13.7931
155 1F74 NAY 0.01152 0.41643 14.6758
156 5XDR ADP 0.01919 0.40199 15.5172
157 1VBH PEP 0.000003023 0.59071 17.2414
158 1W6S PQQ 0.02843 0.40495 20.2703
159 1KC7 PPR 0.00002683 0.52838 20.6897
160 1Z6K OAA 0.003748 0.42572 38.5666
Pocket No.: 4; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found: 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 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found: 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 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4L80; Ligand: 1VU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4L80; Ligand: OXL; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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