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Receptor
PDB id Resolution Class Description Source Keywords
1DM3 2 Å EC: 2.3.1.9 ACETYLATED BIOSYNTHETIC THIOLASE FROM ZOOGLOEA RAMIGERA IN C WITH ACETYL-COA ZOOGLOEA RAMIGERA BIOSYNTHETIC THIOLASE REACTION INTERMEDIATE ACETYL-COA BEFOLD ACETYL-COA ACETYLTRANSFERASE TRANSFERASE
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF THE REACTION PATHWAY O ZOOGLOEA RAMIGERA BIOSYNTHETIC THIOLASE. J.MOL.BIOL. V. 297 1171 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:813;
B:814;
C:815;
D:816;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
SO4 A:808;
A:810;
A:811;
B:807;
B:809;
B:812;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WKV 2.5 Å EC: 2.3.1.9 BIOSYNTHETIC THIOLASE FROM Z. RAMIGERA. COMPLEX OF THE N316D WITH COENZYME A. ZOOGLOEA RAMIGERA ACYLTRANSFERASE PHB BIOSYNTHESIS CYTOPLASM TRANSFERASE TFOLD
Ref.: THE THIOLASE REACTION MECHANISM: THE IMPORTANCE OF AND HIS348 FOR STABILIZING THE ENOLATE INTERMEDIATE CLAISEN CONDENSATION. BIOCHEMISTRY V. 48 11011 2009
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
10 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
11 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
10 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
11 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
7 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
12 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
13 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
16 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
18 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
20 5BZ4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
21 6BJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 2wkv.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3QTP 2PG 2.04082
2 1Q11 TYE 2.15054
3 1VJE MSE 2.40964
4 1INN MET 2.40964
5 5AB7 MLC 2.55102
6 2DWU DGL 2.89855
7 5CPR 539 2.98507
8 1XS5 MET 3.3195
9 3FJG 3PG 3.58566
10 2DT9 THR 4.19162
11 4CP8 MLI 4.33673
12 4YMZ 13P 4.38247
13 3GXA MET 4.72727
14 2HHP FLC 4.84694
15 4RUS NAG 5.04202
16 4RUS NDG 5.04202
17 1ZUW DGL 5.14706
18 3IR1 MET 5.30612
19 4XMF HSM 5.97826
20 5W3Y ACO 6.25
21 2BD0 BIO 6.55738
22 3NJQ NJQ 6.73575
23 1GG6 APL 8.24742
24 4OHB 5HM 8.94737
25 2GZM DGL 10.4869
26 1H5R G1P 10.5802
27 4OWK NGA 12.3188
28 5LNQ CAA 16.8367
29 6HSJ COA 34.4388
30 6HSP CO8 34.4388
31 6HSP COA 34.4388
Pocket No.: 2; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 2wkv.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4JGP PYR 0.921659
2 3PTG 932 1.37741
3 2F2U M77 1.53061
4 5OKT 9XK 1.91083
5 1XF1 CIT 2.04082
6 3QPB URA 2.12766
7 3KN5 ANP 2.15385
8 5WBF LAC 2.22222
9 3LXI CAM 2.80612
10 5HVJ ANP 2.85714
11 5Z7B VNL 3.0303
12 1GVF PGH 3.4965
13 4BI7 PGA 3.50195
14 6BVE PGA 4.08163
15 4LS7 1X9 4.33673
16 6FLZ MMA 6.94444
17 5EYW PGA 7.22892
18 2A19 ANP 10.8571
19 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 14.7826
20 3WUC GLC GAL 20.438
Pocket No.: 3; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 2wkv.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2AK3 AMP 1.76991
2 4NZF ARB 2.29592
3 2FMD MAN MAN 2.5
4 4MRP GSH 2.55102
5 6GZD LCI 2.94118
6 1MVQ MMA 2.9661
7 1G51 AMP 3.06122
8 2JFQ DGL 3.14685
9 2JAP J01 4.04858
10 2A5F NAD 4.14508
11 2OEM 1AE 4.33673
12 3G5N PB2 4.84694
13 4I7E PEP 5.01567
14 5O9W AKG 5.72207
15 3KIH GDL 8.24742
16 5OCM 9RH 9.62199
17 1WZ1 DNS 18.6992
Pocket No.: 4; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found with APoc: 18
This union binding pocket(no: 4) in the query (biounit: 2wkv.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1JG9 GLC 2.55102
2 5IKI A9H 3.06122
3 2CXG GLC GLC 3.06122
4 5JNW 6LJ 3.77358
5 5WHU SIA 4.69799
6 1T36 ORN 4.71204
7 5OSW DIU 4.84694
8 1OSS BEN 4.93274
9 2YFB SIN 5.42636
10 1UTJ ABN 5.78512
11 4K55 H6P 6.45161
12 6BSX E7S 7.30337
13 1P6O HPY 7.45342
14 4DOL PLM 7.8341
15 3ISN EDM 8.16327
16 1TJY PAV 8.86076
17 1Y2F WAI 16.5468
18 2XI7 XI7 16.8478
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