Receptor
PDB id Resolution Class Description Source Keywords
3OYZ 1.95 Å EC: 2.3.3.9 HALOFERAX VOLCANII MALATE SYNTHASE PYRUVATE/ACETYL-COA TERNA HALOFERAX VOLCANII TIM BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF A HALOPHILIC ARCHAEAL MALATE FROM HALOFERAX VOLCANII AND COMPARISONS WITH ISOFOR G. BMC STRUCT.BIOL. V. 11 23 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:434;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
CL A:701;
A:702;
A:704;
A:705;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
K A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
MG A:500;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:800;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
PYR A:435;
Invalid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OYZ 1.95 Å EC: 2.3.3.9 HALOFERAX VOLCANII MALATE SYNTHASE PYRUVATE/ACETYL-COA TERNA HALOFERAX VOLCANII TIM BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF A HALOPHILIC ARCHAEAL MALATE FROM HALOFERAX VOLCANII AND COMPARISONS WITH ISOFOR G. BMC STRUCT.BIOL. V. 11 23 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3OYZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3OYZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3OYZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
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 KFV 0.865079 0.90625
19 MCA 0.864 0.977528
20 COO 0.864 0.966292
21 COK 0.861789 0.944444
22 SCA 0.857143 0.966292
23 YXS 0.857143 0.896907
24 YXR 0.857143 0.896907
25 0T1 0.857143 0.94382
26 COA 0.857143 0.965909
27 DCA 0.855932 0.94382
28 CMC 0.854839 0.944444
29 30N 0.85124 0.885417
30 1GZ 0.850394 0.955556
31 COW 0.850394 0.955556
32 BYC 0.850394 0.966292
33 IRC 0.850394 0.977273
34 HGG 0.850394 0.966292
35 FAQ 0.84375 0.966292
36 BCA 0.84375 0.955556
37 2CP 0.84252 0.955556
38 A1S 0.84127 0.966292
39 ETB 0.840336 0.932584
40 GRA 0.837209 0.966292
41 HXC 0.837209 0.988764
42 AMX 0.836066 0.954545
43 TGC 0.830769 0.955556
44 CMX 0.829268 0.94382
45 SCO 0.829268 0.94382
46 CO8 0.824427 0.988764
47 2NE 0.824427 0.945055
48 1CZ 0.824427 0.955556
49 FAM 0.822581 0.923077
50 FCX 0.822581 0.913043
51 3CP 0.821705 0.944444
52 COF 0.821705 0.923913
53 2KQ 0.821705 0.988764
54 ST9 0.818182 0.988764
55 UCC 0.818182 0.988764
56 MFK 0.818182 0.988764
57 MYA 0.818182 0.988764
58 5F9 0.818182 0.988764
59 DCC 0.818182 0.988764
60 HAX 0.816 0.923077
61 4CA 0.815385 0.934066
62 7L1 0.814516 1
63 CS8 0.80597 0.977778
64 WCA 0.80597 0.945055
65 SCD 0.804688 0.94382
66 CA6 0.80315 0.896907
67 MCD 0.80315 0.966292
68 YZS 0.80315 0.896907
69 KGP 0.80315 0.896907
70 4KX 0.8 0.934783
71 HDC 0.8 0.988764
72 KGJ 0.79845 0.885417
73 CIC 0.796992 0.944444
74 NMX 0.796875 0.875
75 MRS 0.794118 0.988764
76 MRR 0.794118 0.988764
77 0FQ 0.791045 0.944444
78 4CO 0.791045 0.934066
79 CAJ 0.790698 0.944444
80 YNC 0.788321 0.955556
81 J5H 0.788321 0.966292
82 DAK 0.788321 0.934783
83 01A 0.785185 0.904255
84 0ET 0.785185 0.966667
85 8Z2 0.782609 0.977778
86 HFQ 0.781022 0.923913
87 KGA 0.780303 0.876289
88 1CV 0.779412 0.966292
89 YE1 0.778626 0.933333
90 SO5 0.778626 0.887755
91 LCV 0.778626 0.887755
92 NHM 0.773723 0.966667
93 UOQ 0.773723 0.966667
94 NHW 0.773723 0.966667
95 CA8 0.766917 0.877551
96 F8G 0.762238 0.946237
97 1HA 0.760563 0.945055
98 NHQ 0.746479 0.955056
99 S0N 0.744526 0.923077
100 CCQ 0.744526 0.945652
101 01K 0.743056 0.966292
102 COT 0.737931 0.944444
103 CA3 0.727891 0.944444
104 UCA 0.721854 0.988764
105 CO7 0.713235 0.966292
106 CA5 0.703947 0.904255
107 93P 0.699346 0.934066
108 COD 0.692913 0.954545
109 N9V 0.671329 0.913043
110 93M 0.666667 0.934066
111 4BN 0.656627 0.946237
112 5TW 0.656627 0.946237
113 OXT 0.634731 0.946237
114 COA FLC 0.632353 0.932584
115 HMG 0.62585 0.933333
116 PLM COA 0.61745 0.955556
117 COA PLM 0.61745 0.955556
118 JBT 0.609195 0.926316
119 BSJ 0.594118 0.913979
120 PAP 0.577586 0.784091
121 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
122 PPS 0.53719 0.729167
123 191 0.532895 0.877551
124 SFC 0.53125 0.966667
125 RFC 0.53125 0.966667
126 A3P 0.525862 0.772727
127 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
128 0WD 0.503497 0.763441
129 PTJ 0.462687 0.842697
130 3AM 0.461538 0.761364
131 3OD 0.451852 0.797753
132 A22 0.450382 0.786517
133 PUA 0.447368 0.793478
134 A2D 0.446281 0.775281
135 PAJ 0.443609 0.853933
136 HQG 0.442748 0.786517
137 SAP 0.440945 0.8
138 AGS 0.440945 0.8
139 ATR 0.440945 0.772727
140 OAD 0.437037 0.797753
141 9BG 0.436242 0.763441
142 ADP 0.435484 0.795455
143 A2R 0.431818 0.786517
144 8LE 0.430769 0.820225
145 BA3 0.427419 0.775281
146 9X8 0.426471 0.8
147 NA7 0.426471 0.829545
148 ATP 0.425197 0.795455
149 HEJ 0.425197 0.795455
150 B4P 0.424 0.775281
151 AP5 0.424 0.775281
152 ADQ 0.422222 0.777778
153 5FA 0.421875 0.795455
154 AR6 0.421875 0.775281
155 APR 0.421875 0.775281
156 2A5 0.421875 0.818182
157 AQP 0.421875 0.795455
158 48N 0.42069 0.802198
159 AN2 0.420635 0.786517
160 FYA 0.42029 0.786517
161 8LQ 0.41791 0.808989
162 M33 0.417323 0.786517
163 SRP 0.413534 0.808989
164 ANP 0.412214 0.777778
165 YLB 0.412162 0.877778
166 FA5 0.411348 0.788889
167 YLP 0.410959 0.877778
168 ME8 0.410072 0.835165
169 AT4 0.409449 0.808989
170 APU 0.409396 0.76087
171 5AL 0.409091 0.786517
172 7D3 0.408 0.766667
173 NJP 0.407895 0.78022
174 F2R 0.407895 0.836957
175 AD9 0.407692 0.777778
176 25L 0.407143 0.786517
177 CA0 0.40625 0.777778
178 7D4 0.40625 0.766667
179 ATF 0.406015 0.769231
180 A A A 0.405797 0.786517
181 A2P 0.404762 0.761364
182 9ZA 0.404412 0.791209
183 8QN 0.404412 0.786517
184 9ZD 0.404412 0.791209
185 LAQ 0.40411 0.815217
186 NDP 0.403974 0.763441
187 KG4 0.403101 0.777778
188 ACP 0.403101 0.797753
189 8LH 0.402985 0.808989
190 ACQ 0.401515 0.797753
191 YAP 0.401408 0.78022
192 ATP A 0.401408 0.744444
193 ATP A A A 0.401408 0.744444
194 1ZZ 0.4 0.855556
195 PAX 0.4 0.768421
196 TXA 0.4 0.788889
197 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z COA 28.0236
Pocket No.: 3; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z COA 28.0236
Pocket No.: 8; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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