Receptor
PDB id Resolution Class Description Source Keywords
1CSH 1.65 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMX A:700;
Valid;
none;
Ki = 28 nM
792.52 C23 H39 N8 O17 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: AMX; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 AMX 1 1
2 CMX 0.905983 0.988235
3 HAX 0.890756 0.965517
4 MCD 0.876033 0.965517
5 0T1 0.871795 0.988235
6 COA 0.871795 0.988235
7 DCA 0.87069 0.965116
8 SCD 0.861789 0.988235
9 CA6 0.860656 0.875
10 ETB 0.854701 0.931035
11 NMX 0.853659 0.913043
12 CAO 0.85 0.954545
13 30N 0.85 0.903226
14 COS 0.85 0.965517
15 CAJ 0.846774 0.965517
16 SCO 0.842975 0.988235
17 ACO 0.836066 0.954545
18 FCX 0.836066 0.954545
19 FAM 0.836066 0.965517
20 FYN 0.822581 0.988235
21 3KK 0.822581 0.965517
22 CA8 0.820312 0.875
23 KGP 0.816 0.875
24 COK 0.816 0.965517
25 OXK 0.816 0.965517
26 YZS 0.816 0.875
27 SOP 0.816 0.965517
28 KGJ 0.811024 0.903226
29 A1S 0.811024 0.965517
30 CMC 0.809524 0.965517
31 1VU 0.809524 0.954545
32 CO6 0.809524 0.965517
33 3CP 0.806202 0.965517
34 2MC 0.80315 0.923077
35 BCO 0.796875 0.965517
36 3HC 0.796875 0.976744
37 1HE 0.796875 0.94382
38 MLC 0.796875 0.965517
39 IVC 0.796875 0.976744
40 KGA 0.792308 0.893617
41 KFV 0.792308 0.884211
42 LCV 0.790698 0.865979
43 YE1 0.790698 0.976744
44 COO 0.790698 0.965517
45 SO5 0.790698 0.865979
46 MCA 0.790698 0.954545
47 CAA 0.790698 0.976744
48 MC4 0.784615 0.913043
49 YXS 0.784615 0.875
50 SCA 0.784615 0.965517
51 YXR 0.784615 0.875
52 2CP 0.784615 0.954545
53 GRA 0.780303 0.965517
54 HXC 0.780303 0.94382
55 BYC 0.778626 0.965517
56 1GZ 0.778626 0.954545
57 COF 0.778626 0.94382
58 2KQ 0.778626 0.94382
59 IRC 0.778626 0.976744
60 HGG 0.778626 0.965517
61 COW 0.778626 0.954545
62 BCA 0.772727 0.954545
63 FAQ 0.772727 0.965517
64 4CA 0.772727 0.954545
65 CO8 0.768657 0.94382
66 CIC 0.768657 0.965517
67 CS8 0.764706 0.933333
68 ST9 0.762963 0.94382
69 UCC 0.762963 0.94382
70 MFK 0.762963 0.94382
71 5F9 0.762963 0.94382
72 MYA 0.762963 0.94382
73 DCC 0.762963 0.94382
74 TGC 0.761194 0.954545
75 0ET 0.757353 0.94382
76 1CZ 0.755556 0.954545
77 S0N 0.755556 0.965517
78 2NE 0.755556 0.94382
79 0FQ 0.75 0.965517
80 4CO 0.75 0.954545
81 UOQ 0.746377 0.94382
82 NHW 0.746377 0.94382
83 NHM 0.746377 0.94382
84 HDC 0.746377 0.94382
85 01A 0.744526 0.923077
86 MRR 0.741007 0.94382
87 MRS 0.741007 0.94382
88 WCA 0.73913 0.94382
89 1CV 0.73913 0.965517
90 YNC 0.735714 0.954545
91 4KX 0.733813 0.933333
92 NHQ 0.732394 0.976744
93 8Z2 0.730496 0.933333
94 HFQ 0.728571 0.94382
95 J5H 0.723404 0.965517
96 DAK 0.723404 0.933333
97 01K 0.717241 0.965517
98 COD 0.704 0.976471
99 CA3 0.702703 0.965517
100 F8G 0.70068 0.903226
101 1HA 0.69863 0.94382
102 COT 0.689189 0.965517
103 CCQ 0.680851 0.923077
104 7L1 0.676692 0.954545
105 93P 0.675325 0.954545
106 CA5 0.658065 0.923077
107 93M 0.654088 0.954545
108 UCA 0.653846 0.94382
109 CO7 0.65 0.965517
110 COA FLC 0.641791 0.953488
111 N9V 0.634483 0.911111
112 OXT 0.60355 0.903226
113 4BN 0.596491 0.903226
114 5TW 0.596491 0.903226
115 JBT 0.588571 0.884211
116 PAP 0.587719 0.821429
117 BSJ 0.582353 0.933333
118 PLM COA 0.572368 0.911111
119 COA PLM 0.572368 0.911111
120 HMG 0.569536 0.931818
121 ASP ASP ASP ILE CMC NH2 0.536145 0.921348
122 A3P 0.535088 0.809524
123 PPS 0.533333 0.741935
124 0WD 0.510638 0.797753
125 ACE SER ASP ALY THR NH2 COA 0.491713 0.921348
126 191 0.490323 0.85567
127 SFC 0.481707 0.94382
128 RFC 0.481707 0.94382
129 PTJ 0.469697 0.882353
130 3AM 0.469565 0.797619
131 A22 0.457364 0.823529
132 A2D 0.453782 0.811765
133 PUA 0.453333 0.829545
134 PAJ 0.450382 0.894118
135 HQG 0.449612 0.823529
136 ATR 0.448 0.809524
137 AGS 0.448 0.795455
138 SAP 0.448 0.795455
139 3OD 0.447761 0.835294
140 YLB 0.447552 0.918605
141 ADP 0.442623 0.833333
142 9BG 0.442177 0.797753
143 A2R 0.438462 0.823529
144 8LE 0.4375 0.858824
145 48N 0.43662 0.818182
146 YLP 0.43662 0.896552
147 BA3 0.434426 0.811765
148 NA7 0.432836 0.869048
149 OAD 0.432836 0.835294
150 F2R 0.432432 0.875
151 ATP 0.432 0.833333
152 HEJ 0.432 0.833333
153 AP5 0.430894 0.811765
154 B4P 0.430894 0.811765
155 AR6 0.428571 0.811765
156 5FA 0.428571 0.833333
157 AQP 0.428571 0.833333
158 2A5 0.428571 0.857143
159 APR 0.428571 0.811765
160 AN2 0.427419 0.823529
161 8LQ 0.424242 0.847059
162 M33 0.424 0.823529
163 9X8 0.422222 0.795455
164 SRP 0.419847 0.847059
165 NPW 0.418919 0.831461
166 ANP 0.418605 0.813953
167 ADQ 0.41791 0.813953
168 NB8 0.416058 0.818182
169 1ZZ 0.416058 0.852273
170 AT4 0.416 0.804598
171 5AL 0.415385 0.823529
172 APU 0.414966 0.795455
173 7D3 0.414634 0.802326
174 AD9 0.414062 0.813953
175 NJP 0.413333 0.816092
176 25L 0.413043 0.823529
177 CA0 0.412698 0.813953
178 7D4 0.412698 0.802326
179 ATF 0.412214 0.804598
180 A A A 0.411765 0.823529
181 A2P 0.41129 0.797619
182 OMR 0.410959 0.863636
183 8QN 0.410448 0.823529
184 ACP 0.409449 0.835294
185 KG4 0.409449 0.813953
186 NDP 0.409396 0.797753
187 8LH 0.409091 0.847059
188 J4G 0.408759 0.858824
189 WAQ 0.408759 0.870588
190 YLC 0.408163 0.895349
191 ACQ 0.407692 0.835294
192 4AD 0.407407 0.837209
193 A1R 0.407407 0.892857
194 ATP A 0.407143 0.77907
195 ATP A A A 0.407143 0.77907
196 FYA 0.405797 0.823529
197 BIS 0.405797 0.827586
198 TXA 0.405797 0.825581
199 PAX 0.405063 0.802198
200 AMP 0.404959 0.809524
201 A 0.404959 0.809524
202 00A 0.404412 0.766667
203 DLL 0.404412 0.802326
204 AHX 0.404412 0.83908
205 NAX 0.40411 0.820225
206 DQV 0.402778 0.823529
207 9ZA 0.4 0.827586
208 9ZD 0.4 0.827586
209 LAQ 0.4 0.811111
210 OOB 0.4 0.802326
211 25A 0.4 0.811765
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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