Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMX A:700;
Valid;
none;
Ki = 1.6 nM
793.505 C23 H38 N7 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: CMX; Similar ligands found: 212
No: Ligand ECFP6 Tc MDL keys Tc
1 CMX 1 1
2 AMX 0.905983 0.988235
3 SCD 0.900826 1
4 MCD 0.884298 0.977012
5 HAX 0.883333 0.954545
6 SCO 0.882353 1
7 COA 0.864407 0.976744
8 0T1 0.864407 0.976744
9 DCA 0.863248 0.954023
10 CA6 0.853659 0.865979
11 ETB 0.847458 0.920455
12 NMX 0.846774 0.903226
13 FCX 0.844262 0.965909
14 30N 0.842975 0.893617
15 CAO 0.842975 0.94382
16 COS 0.842975 0.954545
17 3CP 0.84252 0.977012
18 CAJ 0.84 0.977012
19 CMC 0.832 0.977012
20 GRA 0.829457 0.977012
21 ACO 0.829268 0.94382
22 FAM 0.829268 0.954545
23 OXK 0.824 0.977012
24 SCA 0.820312 0.977012
25 MLC 0.818898 0.977012
26 3KK 0.816 0.954545
27 FYN 0.816 0.976744
28 CA8 0.813953 0.865979
29 SOP 0.809524 0.954545
30 KGP 0.809524 0.865979
31 COK 0.809524 0.954545
32 YZS 0.809524 0.865979
33 1VU 0.80315 0.94382
34 CO6 0.80315 0.954545
35 HGG 0.8 0.977012
36 2KQ 0.8 0.955056
37 YE1 0.79845 0.965517
38 MCA 0.79845 0.965909
39 2MC 0.796875 0.913043
40 2CP 0.792308 0.965909
41 1HE 0.790698 0.933333
42 3HC 0.790698 0.965517
43 A1S 0.790698 0.954545
44 KGJ 0.790698 0.893617
45 IVC 0.790698 0.965517
46 BCO 0.790698 0.954545
47 SO5 0.784615 0.876289
48 LCV 0.784615 0.876289
49 CAA 0.784615 0.965517
50 COO 0.784615 0.954545
51 TGC 0.781955 0.965909
52 YXS 0.778626 0.865979
53 MC4 0.778626 0.903226
54 YXR 0.778626 0.865979
55 1CZ 0.776119 0.965909
56 CIC 0.776119 0.977012
57 HXC 0.774436 0.933333
58 1GZ 0.772727 0.94382
59 IRC 0.772727 0.965517
60 KGA 0.772727 0.904255
61 KFV 0.772727 0.875
62 BYC 0.772727 0.954545
63 COW 0.772727 0.94382
64 COF 0.772727 0.933333
65 4CA 0.766917 0.94382
66 FAQ 0.766917 0.954545
67 BCA 0.766917 0.94382
68 CO8 0.762963 0.933333
69 S0N 0.762963 0.977012
70 1CV 0.759124 0.977012
71 MYA 0.757353 0.933333
72 ST9 0.757353 0.933333
73 5F9 0.757353 0.933333
74 UCC 0.757353 0.933333
75 MFK 0.757353 0.933333
76 DCC 0.757353 0.933333
77 0ET 0.751825 0.933333
78 2NE 0.75 0.933333
79 CS8 0.746377 0.923077
80 4CO 0.744526 0.94382
81 0FQ 0.744526 0.954545
82 UOQ 0.741007 0.933333
83 NHM 0.741007 0.933333
84 NHW 0.741007 0.933333
85 HDC 0.741007 0.933333
86 01A 0.73913 0.913043
87 MRR 0.735714 0.933333
88 MRS 0.735714 0.933333
89 WCA 0.733813 0.933333
90 YNC 0.730496 0.94382
91 4KX 0.728571 0.923077
92 NHQ 0.727273 0.965517
93 8Z2 0.725352 0.923077
94 HFQ 0.723404 0.933333
95 DAK 0.71831 0.923077
96 J5H 0.71831 0.954545
97 01K 0.712329 0.954545
98 COD 0.698413 0.965116
99 1HA 0.693878 0.933333
100 CA3 0.686667 0.954545
101 COT 0.684564 0.954545
102 F8G 0.684564 0.913979
103 CCQ 0.676056 0.913043
104 7L1 0.671642 0.94382
105 93P 0.670968 0.965909
106 93M 0.660377 0.965909
107 CA5 0.653846 0.913043
108 UCA 0.649682 0.933333
109 CO7 0.64539 0.954545
110 N9V 0.641379 0.922222
111 COA FLC 0.637037 0.942529
112 OXT 0.6 0.893617
113 4BN 0.593023 0.893617
114 5TW 0.593023 0.893617
115 JBT 0.585227 0.894737
116 PAP 0.582609 0.811765
117 BSJ 0.578947 0.944444
118 COA PLM 0.568627 0.901099
119 PLM COA 0.568627 0.901099
120 HMG 0.565789 0.943182
121 ASP ASP ASP ILE CMC NH2 0.532934 0.932584
122 A3P 0.530435 0.8
123 PPS 0.528926 0.734043
124 0WD 0.507042 0.788889
125 ACE SER ASP ALY THR NH2 COA 0.489011 0.932584
126 191 0.487179 0.846939
127 RFC 0.478788 0.933333
128 SFC 0.478788 0.933333
129 PTJ 0.466165 0.894118
130 3AM 0.465517 0.788235
131 A22 0.453846 0.813953
132 PUA 0.450331 0.820225
133 A2D 0.45 0.802326
134 WAQ 0.447761 0.882353
135 PAJ 0.44697 0.905882
136 HQG 0.446154 0.835294
137 AGS 0.444444 0.786517
138 YLB 0.444444 0.930233
139 ATR 0.444444 0.8
140 3OD 0.444444 0.847059
141 SAP 0.444444 0.786517
142 48N 0.443662 0.829545
143 F2R 0.439189 0.886364
144 9BG 0.439189 0.788889
145 ADP 0.439024 0.823529
146 J4G 0.437037 0.870588
147 A2R 0.435115 0.835294
148 8LE 0.434109 0.870588
149 YLP 0.433566 0.908046
150 BA3 0.430894 0.802326
151 NA7 0.42963 0.858824
152 OAD 0.42963 0.847059
153 ATP 0.428571 0.823529
154 HEJ 0.428571 0.823529
155 B4P 0.427419 0.802326
156 AP5 0.427419 0.802326
157 2A5 0.425197 0.847059
158 5FA 0.425197 0.823529
159 AR6 0.425197 0.823529
160 APR 0.425197 0.823529
161 AQP 0.425197 0.823529
162 AN2 0.424 0.813953
163 8LQ 0.421053 0.858824
164 M33 0.420635 0.813953
165 NJP 0.42 0.806818
166 9X8 0.419118 0.806818
167 OMR 0.417808 0.875
168 KG4 0.417323 0.825581
169 SRP 0.416667 0.858824
170 ANP 0.415385 0.804598
171 ADQ 0.414815 0.825581
172 A1R 0.414815 0.882353
173 AMO 0.414815 0.858824
174 1ZZ 0.413043 0.863636
175 TXA 0.413043 0.837209
176 NB8 0.413043 0.829545
177 AT4 0.412698 0.795455
178 5AL 0.412214 0.835294
179 APU 0.412162 0.786517
180 7D3 0.41129 0.793103
181 AD9 0.410853 0.804598
182 ODP 0.410596 0.78022
183 25L 0.410072 0.813953
184 DQV 0.409722 0.813953
185 7D4 0.409449 0.793103
186 CA0 0.409449 0.825581
187 ATF 0.409091 0.795455
188 A A A 0.408759 0.813953
189 A2P 0.408 0.788235
190 8QN 0.407407 0.835294
191 NDP 0.406667 0.788889
192 ACP 0.40625 0.825581
193 8LH 0.406015 0.858824
194 YLC 0.405405 0.906977
195 7MC 0.405405 0.908046
196 ACQ 0.40458 0.825581
197 ATP A 0.404255 0.770115
198 ATP A A A 0.404255 0.770115
199 B5Y 0.404255 0.806818
200 FYA 0.402878 0.813953
201 BIS 0.402878 0.818182
202 PAX 0.402516 0.793478
203 AMP 0.401639 0.8
204 A 0.401639 0.8
205 DLL 0.40146 0.813953
206 AHX 0.40146 0.829545
207 00A 0.40146 0.777778
208 LQJ 0.401408 0.781609
209 XAH 0.401408 0.863636
210 NXX 0.401361 0.816092
211 DND 0.401361 0.816092
212 IOT 0.4 0.897727
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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