Receptor
PDB id Resolution Class Description Source Keywords
1AL6 1.85 Å EC: 4.1.3.7 CHICKEN CITRATE SYNTHASE COMPLEX WITH N-HYDROXYAMIDO-COA AND OXALOACETATE GALLUS GALLUS OXO-ACID-LYASE LYASE
Ref.: MECHANISMS OF ENZYME-CATALYZED DEPROTONATION OF ACETYL-COENZYME A TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAX A:700;
Valid;
none;
submit data
808.52 C23 H39 N8 O18 P3 CC(C)...
OAA A:702;
Valid;
none;
submit data
131.064 C4 H3 O5 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CSI 1.7 Å EC: 4.1.3.7 A VERY SHORT HYDROGEN BOND PROVIDES ONLY MODERATE STABILIZAT ENZYME: INHIBITOR COMPLEX OF CITRATE SYNTHASE GALLUS GALLUS LYASE(OXO-ACID)
Ref.: A VERY SHORT HYDROGEN BOND PROVIDES ONLY MODERATE STABILIZATION OF AN ENZYME-INHIBITOR COMPLEX OF CIT SYNTHASE. BIOCHEMISTRY V. 33 7753 1994
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HAX; Similar ligands found: 192
No: Ligand ECFP6 Tc MDL keys Tc
1 HAX 1 1
2 AMX 0.890756 0.965517
3 CMX 0.883333 0.954545
4 MCD 0.854839 0.933333
5 COA 0.85 0.954545
6 0T1 0.85 0.954545
7 DCA 0.84874 0.932584
8 CAO 0.844262 0.923077
9 30N 0.844262 0.875
10 SCD 0.84127 0.954545
11 CA6 0.84 0.848485
12 NMX 0.833333 0.945652
13 ETB 0.833333 0.9
14 COS 0.829268 0.933333
15 CAJ 0.826772 0.933333
16 SCO 0.822581 0.954545
17 ACO 0.816 0.923077
18 FAM 0.816 0.933333
19 FCX 0.816 0.923077
20 FYN 0.80315 0.954545
21 3KK 0.80315 0.933333
22 CA8 0.801527 0.848485
23 YZS 0.796875 0.848485
24 COK 0.796875 0.933333
25 KGP 0.796875 0.848485
26 SOP 0.796875 0.933333
27 OXK 0.796875 0.933333
28 CMC 0.790698 0.933333
29 CO6 0.790698 0.933333
30 1VU 0.790698 0.923077
31 COO 0.78626 0.933333
32 2MC 0.784615 0.893617
33 A1S 0.778626 0.933333
34 3HC 0.778626 0.94382
35 BCO 0.778626 0.933333
36 MLC 0.778626 0.933333
37 KGJ 0.778626 0.935484
38 1HE 0.778626 0.913043
39 IVC 0.778626 0.94382
40 1GZ 0.774436 0.923077
41 3CP 0.774436 0.933333
42 SO5 0.772727 0.84
43 CAA 0.772727 0.94382
44 YE1 0.772727 0.94382
45 LCV 0.772727 0.84
46 MCA 0.772727 0.923077
47 2CP 0.766917 0.923077
48 YXR 0.766917 0.848485
49 SCA 0.766917 0.933333
50 MC4 0.766917 0.884211
51 YXS 0.766917 0.848485
52 GRA 0.762963 0.933333
53 HXC 0.762963 0.913043
54 2KQ 0.761194 0.913043
55 COW 0.761194 0.923077
56 BYC 0.761194 0.933333
57 HGG 0.761194 0.933333
58 IRC 0.761194 0.94382
59 COF 0.761194 0.913043
60 KGA 0.761194 0.925532
61 KFV 0.761194 0.915789
62 4CA 0.755556 0.923077
63 BCA 0.755556 0.923077
64 FAQ 0.755556 0.933333
65 CO8 0.751825 0.913043
66 MFK 0.746377 0.913043
67 UCC 0.746377 0.913043
68 ST9 0.746377 0.913043
69 DCC 0.746377 0.913043
70 5F9 0.746377 0.913043
71 MYA 0.746377 0.913043
72 TGC 0.744526 0.923077
73 0ET 0.741007 0.913043
74 CIC 0.73913 0.933333
75 1CZ 0.73913 0.923077
76 2NE 0.73913 0.913043
77 S0N 0.73913 0.933333
78 WCA 0.735714 0.913043
79 CS8 0.735714 0.903226
80 0FQ 0.733813 0.933333
81 4CO 0.733813 0.923077
82 NHM 0.730496 0.913043
83 HDC 0.730496 0.913043
84 UOQ 0.730496 0.913043
85 NHW 0.730496 0.913043
86 01A 0.728571 0.893617
87 8Z2 0.727273 0.903226
88 MRR 0.725352 0.913043
89 MRS 0.725352 0.913043
90 1CV 0.723404 0.933333
91 YNC 0.72028 0.923077
92 DAK 0.72028 0.903226
93 4KX 0.71831 0.903226
94 NHQ 0.717241 0.94382
95 HFQ 0.713287 0.913043
96 J5H 0.708333 0.933333
97 01K 0.702703 0.933333
98 CA3 0.688742 0.933333
99 COD 0.6875 0.943182
100 1HA 0.684564 0.913043
101 F8G 0.675497 0.875
102 COT 0.675497 0.933333
103 CCQ 0.666667 0.893617
104 7L1 0.661765 0.923077
105 93P 0.651899 0.923077
106 CO7 0.647887 0.933333
107 CA5 0.64557 0.893617
108 93M 0.641975 0.923077
109 UCA 0.641509 0.913043
110 COA FLC 0.627737 0.921348
111 N9V 0.621622 0.88172
112 OXT 0.602339 0.875
113 BSJ 0.590643 0.903226
114 JBT 0.587571 0.857143
115 4BN 0.586207 0.875
116 5TW 0.586207 0.875
117 PAP 0.57265 0.793103
118 COA PLM 0.56129 0.88172
119 PLM COA 0.56129 0.88172
120 HMG 0.558442 0.901099
121 ASP ASP ASP ILE CMC NH2 0.535714 0.891304
122 A3P 0.521368 0.781609
123 PPS 0.520325 0.71875
124 0WD 0.5 0.771739
125 ACE SER ASP ALY THR NH2 COA 0.491803 0.891304
126 SFC 0.473054 0.913043
127 RFC 0.473054 0.913043
128 191 0.471698 0.83
129 PTJ 0.459259 0.852273
130 3AM 0.457627 0.770115
131 A22 0.44697 0.795455
132 PUA 0.444444 0.802198
133 A2D 0.442623 0.784091
134 PAJ 0.440298 0.863636
135 HQG 0.439394 0.795455
136 YLB 0.438356 0.88764
137 3OD 0.437956 0.806818
138 NB8 0.437956 0.852273
139 ATR 0.4375 0.781609
140 SAP 0.4375 0.769231
141 AGS 0.4375 0.769231
142 9BG 0.433333 0.771739
143 ADP 0.432 0.804598
144 A2R 0.428571 0.795455
145 YLP 0.427586 0.866667
146 48N 0.427586 0.791209
147 8LE 0.427481 0.829545
148 BA3 0.424 0.784091
149 F2R 0.423841 0.846154
150 NA7 0.423358 0.83908
151 OAD 0.423358 0.806818
152 ATP 0.421875 0.804598
153 HEJ 0.421875 0.804598
154 B4P 0.420635 0.784091
155 AP5 0.420635 0.784091
156 2A5 0.418605 0.827586
157 AQP 0.418605 0.804598
158 5FA 0.418605 0.804598
159 APR 0.418605 0.784091
160 AR6 0.418605 0.784091
161 AN2 0.417323 0.816092
162 8LQ 0.414815 0.818182
163 M33 0.414062 0.795455
164 9X8 0.413043 0.769231
165 NPW 0.410596 0.804348
166 SRP 0.410448 0.818182
167 ANP 0.409091 0.806818
168 ADQ 0.408759 0.786517
169 1ZZ 0.407143 0.824176
170 APU 0.406667 0.769231
171 PAX 0.40625 0.776596
172 AT4 0.40625 0.777778
173 5AL 0.406015 0.795455
174 NJP 0.405229 0.788889
175 7D3 0.404762 0.775281
176 AD9 0.40458 0.786517
177 25L 0.404255 0.795455
178 7D4 0.403101 0.775281
179 CA0 0.403101 0.786517
180 ATF 0.402985 0.777778
181 A A A 0.402878 0.795455
182 OMR 0.402685 0.835165
183 A2P 0.401575 0.770115
184 8QN 0.40146 0.795455
185 NDP 0.401316 0.771739
186 7MC 0.4 0.88764
187 8LH 0.4 0.818182
188 YLC 0.4 0.865169
189 ACP 0.4 0.806818
190 J4G 0.4 0.829545
191 WAQ 0.4 0.840909
192 KG4 0.4 0.786517
Ligand no: 2; Ligand: OAA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 OAA 1 1
2 MLI 0.5 0.666667
3 3PY 0.428571 0.681818
4 NQM 0.413793 0.681818
5 2KT 0.409091 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CSI; Ligand: CMX; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 2H12 OAA 42.2989
2 2H12 OAA 42.2989
3 2H12 OAA 42.2989
4 2H12 OAA 42.2989
5 2H12 OAA 42.2989
6 2H12 OAA 42.2989
7 1A59 CIT 44.4444
8 1A59 COA 44.4444
Pocket No.: 2; Query (leader) PDB : 1CSI; Ligand: CMX; 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: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1CSI; Ligand: OAA; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 2H12 OAA 42.2989
2 2H12 OAA 42.2989
3 2H12 OAA 42.2989
4 2H12 OAA 42.2989
5 2H12 OAA 42.2989
6 2H12 OAA 42.2989
7 1A59 CIT 44.4444
8 1A59 COA 44.4444
Pocket No.: 4; Query (leader) PDB : 1CSI; Ligand: OAA; 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: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
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