Receptor
PDB id Resolution Class Description Source Keywords
1CSS 1.7 Å EC: 4.1.3.7 ALPHA-FLUORO ACID AND ALPHA-FLUORO AMIDE ANALOGS OF ACETYL-C INHIBITORS OF OF CITRATE SYNTHASE: EFFECT OF PKA MATCHING OA FFINITY AND HYDROGEN BOND LENGTH GALLUS GALLUS OXO-ACID-LYASE
Ref.: ALPHA-FLUORO ACID AND ALPHA-FLUORO AMIDE ANALOGS OF ACETYL-COA AS INHIBITORS OF CITRATE SYNTHASE: EFFEC MATCHING ON BINDING AFFINITY AND HYDROGEN BOND LENG BIOCHEMISTRY V. 34 15459 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FCX A:700;
Valid;
none;
Ki = 0.8 uM
811.496 C23 H37 F 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: FCX; Similar ligands found: 200
No: Ligand ECFP6 Tc MDL keys Tc
1 FCX 1 1
2 FAM 0.931624 0.988636
3 COA 0.857143 0.94382
4 0T1 0.857143 0.94382
5 DCA 0.855932 0.922222
6 CAO 0.85124 0.913043
7 SCO 0.844262 0.965909
8 CMX 0.844262 0.965909
9 ETB 0.840336 0.89011
10 AMX 0.836066 0.954545
11 30N 0.836066 0.865979
12 COS 0.836066 0.923077
13 MCD 0.832 0.944444
14 ACO 0.822581 0.913043
15 COK 0.81746 0.923077
16 OXK 0.81746 0.944444
17 HAX 0.816 0.923077
18 CMC 0.811024 0.944444
19 FYN 0.809524 0.94382
20 3KK 0.809524 0.923077
21 MCA 0.806202 0.934066
22 SCD 0.804688 0.965909
23 SOP 0.80315 0.923077
24 CA6 0.80315 0.84
25 KGP 0.80315 0.84
26 YZS 0.80315 0.84
27 2CP 0.8 0.934066
28 MLC 0.79845 0.944444
29 A1S 0.79845 0.923077
30 CO6 0.796875 0.923077
31 NMX 0.796875 0.875
32 1VU 0.796875 0.913043
33 2KQ 0.793893 0.923913
34 LCV 0.792308 0.85
35 SO5 0.792308 0.85
36 CAJ 0.790698 0.944444
37 2MC 0.790698 0.884211
38 SCA 0.78626 0.944444
39 KGJ 0.784615 0.865979
40 3HC 0.784615 0.933333
41 BCO 0.784615 0.923077
42 1HE 0.784615 0.903226
43 IVC 0.784615 0.933333
44 GRA 0.781955 0.944444
45 HGG 0.780303 0.944444
46 KGA 0.780303 0.876289
47 3CP 0.780303 0.944444
48 COF 0.780303 0.966667
49 CAA 0.778626 0.933333
50 YE1 0.778626 0.933333
51 COO 0.778626 0.923077
52 MC4 0.772727 0.875
53 YXR 0.772727 0.84
54 YXS 0.772727 0.84
55 1GZ 0.766917 0.913043
56 IRC 0.766917 0.933333
57 KFV 0.766917 0.848485
58 CA8 0.766917 0.84
59 COW 0.766917 0.913043
60 BYC 0.766917 0.923077
61 TGC 0.762963 0.934066
62 BCA 0.761194 0.913043
63 4CA 0.761194 0.913043
64 FAQ 0.761194 0.923077
65 1CZ 0.757353 0.934066
66 S0N 0.757353 0.944444
67 CIC 0.757353 0.944444
68 HXC 0.755556 0.903226
69 0ET 0.746377 0.903226
70 2NE 0.744526 0.903226
71 CO8 0.744526 0.903226
72 1CV 0.741007 0.944444
73 DCC 0.73913 0.903226
74 ST9 0.73913 0.903226
75 MFK 0.73913 0.903226
76 UCC 0.73913 0.903226
77 0FQ 0.73913 0.923077
78 MYA 0.73913 0.903226
79 5F9 0.73913 0.903226
80 4CO 0.73913 0.913043
81 HDC 0.735714 0.903226
82 01A 0.733813 0.924731
83 MRR 0.730496 0.903226
84 MRS 0.730496 0.903226
85 WCA 0.728571 0.903226
86 CS8 0.728571 0.893617
87 UOQ 0.723404 0.903226
88 4KX 0.723404 0.893617
89 NHM 0.723404 0.903226
90 NHW 0.723404 0.903226
91 HFQ 0.71831 0.903226
92 J5H 0.713287 0.923077
93 DAK 0.713287 0.893617
94 YNC 0.713287 0.913043
95 8Z2 0.708333 0.893617
96 NHQ 0.69863 0.933333
97 01K 0.695946 0.923077
98 COD 0.692913 0.932584
99 F8G 0.691275 0.885417
100 COT 0.691275 0.923077
101 1HA 0.689189 0.903226
102 CA3 0.682119 0.923077
103 93P 0.677419 0.934066
104 CCQ 0.671329 0.884211
105 7L1 0.666667 0.913043
106 CA5 0.660256 0.924731
107 93M 0.65625 0.934066
108 UCA 0.656051 0.903226
109 N9V 0.648276 0.892473
110 CO7 0.640845 0.923077
111 COA FLC 0.632353 0.911111
112 OXT 0.615385 0.865979
113 5TW 0.598837 0.865979
114 4BN 0.598837 0.865979
115 PAP 0.577586 0.784091
116 BSJ 0.575581 0.913979
117 JBT 0.573034 0.867347
118 HMG 0.562092 0.912088
119 COA PLM 0.554839 0.87234
120 PLM COA 0.554839 0.87234
121 A3P 0.525862 0.772727
122 PPS 0.52459 0.71134
123 ASP ASP ASP ILE CMC NH2 0.52071 0.902174
124 0WD 0.503497 0.763441
125 ACE SER ASP ALY THR NH2 COA 0.478261 0.902174
126 SFC 0.475904 0.903226
127 RFC 0.475904 0.903226
128 191 0.474684 0.821782
129 PTJ 0.473684 0.863636
130 3AM 0.461538 0.761364
131 A22 0.450382 0.786517
132 PUA 0.447368 0.793478
133 A2D 0.446281 0.775281
134 PAJ 0.443609 0.875
135 HQG 0.442748 0.806818
136 3OD 0.441176 0.818182
137 AGS 0.440945 0.76087
138 SAP 0.440945 0.76087
139 ATR 0.440945 0.772727
140 9BG 0.436242 0.763441
141 F2R 0.436242 0.857143
142 ADP 0.435484 0.795455
143 A2R 0.431818 0.806818
144 8LE 0.430769 0.840909
145 48N 0.430556 0.802198
146 BA3 0.427419 0.775281
147 OAD 0.426471 0.818182
148 NA7 0.426471 0.829545
149 HEJ 0.425197 0.795455
150 ATP 0.425197 0.795455
151 AP5 0.424 0.775281
152 B4P 0.424 0.775281
153 2A5 0.421875 0.818182
154 5FA 0.421875 0.795455
155 AR6 0.421875 0.795455
156 APR 0.421875 0.795455
157 AQP 0.421875 0.795455
158 YLB 0.421769 0.898876
159 YLP 0.42069 0.877778
160 AN2 0.420635 0.786517
161 TXA 0.42029 0.808989
162 8LQ 0.41791 0.829545
163 M33 0.417323 0.786517
164 ATF 0.416667 0.829545
165 9X8 0.416058 0.78022
166 KG4 0.414062 0.797753
167 ACP 0.414062 0.797753
168 8LH 0.413534 0.829545
169 SRP 0.413534 0.829545
170 J4G 0.413043 0.840909
171 ANP 0.412214 0.777778
172 ACQ 0.412214 0.797753
173 ADQ 0.411765 0.797753
174 BIS 0.410072 0.852273
175 AT4 0.409449 0.769231
176 APU 0.409396 0.76087
177 5AL 0.409091 0.806818
178 AHX 0.408759 0.802198
179 7D3 0.408 0.766667
180 NJP 0.407895 0.78022
181 AD9 0.407692 0.777778
182 25L 0.407143 0.786517
183 CA0 0.40625 0.797753
184 7D4 0.40625 0.766667
185 A A A 0.405797 0.786517
186 OMR 0.405405 0.846154
187 A2P 0.404762 0.761364
188 8QN 0.404412 0.806818
189 NDP 0.403974 0.763441
190 6YZ 0.402985 0.797753
191 WAQ 0.402878 0.852273
192 AMO 0.40146 0.829545
193 ATP A A A 0.401408 0.744444
194 ATP A 0.401408 0.744444
195 NB8 0.4 0.802198
196 PAX 0.4 0.768421
197 1ZZ 0.4 0.835165
198 FYA 0.4 0.786517
199 AFH 0.4 0.833333
200 ME8 0.4 0.815217
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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