Receptor
PDB id Resolution Class Description Source Keywords
1CSR 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
FAM A:700;
Valid;
none;
Ki = 42 nM
810.511 C23 H38 F 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: FAM; Similar ligands found: 201
No: Ligand ECFP6 Tc MDL keys Tc
1 FAM 1 1
2 FCX 0.931624 0.988636
3 0T1 0.857143 0.954545
4 COA 0.857143 0.954545
5 DCA 0.855932 0.932584
6 ETB 0.840336 0.9
7 CAO 0.836066 0.923077
8 30N 0.836066 0.875
9 AMX 0.836066 0.965517
10 COS 0.836066 0.933333
11 SCO 0.829268 0.954545
12 CMX 0.829268 0.954545
13 ACO 0.822581 0.923077
14 SOP 0.81746 0.933333
15 MCD 0.81746 0.933333
16 HAX 0.816 0.933333
17 3KK 0.809524 0.933333
18 FYN 0.809524 0.954545
19 YZS 0.80315 0.848485
20 KGP 0.80315 0.848485
21 OXK 0.80315 0.933333
22 CA6 0.80315 0.848485
23 COK 0.80315 0.933333
24 2CP 0.8 0.923077
25 A1S 0.79845 0.933333
26 NMX 0.796875 0.884211
27 CO6 0.796875 0.933333
28 CMC 0.796875 0.933333
29 1VU 0.796875 0.923077
30 MCA 0.792308 0.923077
31 SO5 0.792308 0.84
32 LCV 0.792308 0.84
33 CAJ 0.790698 0.933333
34 SCD 0.790698 0.954545
35 2MC 0.790698 0.893617
36 BCO 0.784615 0.933333
37 3HC 0.784615 0.94382
38 MLC 0.784615 0.933333
39 1HE 0.784615 0.913043
40 IVC 0.784615 0.94382
41 KGJ 0.784615 0.875
42 KGA 0.780303 0.865979
43 COF 0.780303 0.977528
44 YE1 0.778626 0.94382
45 CAA 0.778626 0.94382
46 COO 0.778626 0.933333
47 BCA 0.774436 0.923077
48 YXR 0.772727 0.848485
49 MC4 0.772727 0.884211
50 SCA 0.772727 0.933333
51 YXS 0.772727 0.848485
52 GRA 0.768657 0.933333
53 3CP 0.766917 0.933333
54 BYC 0.766917 0.933333
55 1GZ 0.766917 0.923077
56 KFV 0.766917 0.857143
57 IRC 0.766917 0.94382
58 HGG 0.766917 0.933333
59 CA8 0.766917 0.848485
60 COW 0.766917 0.923077
61 2KQ 0.766917 0.913043
62 4CA 0.761194 0.923077
63 FAQ 0.761194 0.933333
64 HXC 0.755556 0.913043
65 4CO 0.751825 0.923077
66 TGC 0.75 0.923077
67 01A 0.746377 0.934783
68 0ET 0.746377 0.913043
69 CIC 0.744526 0.933333
70 CO8 0.744526 0.913043
71 S0N 0.744526 0.933333
72 2NE 0.744526 0.913043
73 1CZ 0.744526 0.923077
74 ST9 0.73913 0.913043
75 DCC 0.73913 0.913043
76 5F9 0.73913 0.913043
77 MYA 0.73913 0.913043
78 MFK 0.73913 0.913043
79 0FQ 0.73913 0.933333
80 UCC 0.73913 0.913043
81 HDC 0.735714 0.913043
82 MRR 0.730496 0.913043
83 MRS 0.730496 0.913043
84 WCA 0.728571 0.913043
85 1CV 0.728571 0.933333
86 CS8 0.728571 0.903226
87 J5H 0.725352 0.933333
88 NHM 0.723404 0.913043
89 UOQ 0.723404 0.913043
90 4KX 0.723404 0.903226
91 NHW 0.723404 0.913043
92 8Z2 0.72028 0.903226
93 HFQ 0.71831 0.913043
94 YNC 0.713287 0.923077
95 DAK 0.713287 0.903226
96 01K 0.707483 0.933333
97 NHQ 0.69863 0.94382
98 CCQ 0.695035 0.893617
99 COD 0.692913 0.943182
100 F8G 0.691275 0.875
101 1HA 0.689189 0.913043
102 COT 0.68 0.933333
103 CA3 0.671053 0.933333
104 7L1 0.666667 0.923077
105 93P 0.666667 0.923077
106 UCA 0.656051 0.913043
107 CA5 0.649682 0.934783
108 93M 0.645963 0.923077
109 COA FLC 0.644444 0.921348
110 CO7 0.640845 0.933333
111 N9V 0.636986 0.88172
112 OXT 0.615385 0.875
113 5TW 0.598837 0.875
114 4BN 0.598837 0.875
115 BSJ 0.584795 0.903226
116 HMG 0.582781 0.901099
117 PAP 0.577586 0.793103
118 JBT 0.573034 0.857143
119 COA PLM 0.564935 0.88172
120 PLM COA 0.564935 0.88172
121 ASP ASP ASP ILE CMC NH2 0.529762 0.891304
122 A3P 0.525862 0.781609
123 PPS 0.52459 0.71875
124 0WD 0.503497 0.771739
125 ACE SER ASP ALY THR NH2 COA 0.486339 0.891304
126 RFC 0.475904 0.913043
127 SFC 0.475904 0.913043
128 191 0.474684 0.83
129 PTJ 0.473684 0.852273
130 3AM 0.461538 0.770115
131 PUA 0.456954 0.802198
132 A22 0.450382 0.795455
133 A2D 0.446281 0.784091
134 PAJ 0.443609 0.863636
135 HQG 0.442748 0.795455
136 3OD 0.441176 0.806818
137 AGS 0.440945 0.769231
138 SAP 0.440945 0.769231
139 ATR 0.440945 0.781609
140 9BG 0.436242 0.771739
141 ADP 0.435484 0.804598
142 A2R 0.431818 0.795455
143 8LE 0.430769 0.829545
144 BA3 0.427419 0.784091
145 F2R 0.426667 0.846154
146 NA7 0.426471 0.83908
147 OAD 0.426471 0.806818
148 ATP 0.425197 0.804598
149 HEJ 0.425197 0.804598
150 B4P 0.424 0.784091
151 AP5 0.424 0.784091
152 AR6 0.421875 0.784091
153 AQP 0.421875 0.804598
154 APR 0.421875 0.784091
155 5FA 0.421875 0.804598
156 2A5 0.421875 0.827586
157 YLB 0.421769 0.88764
158 YLP 0.42069 0.866667
159 48N 0.42069 0.791209
160 AN2 0.420635 0.795455
161 8LQ 0.41791 0.818182
162 M33 0.417323 0.795455
163 NJP 0.417219 0.788889
164 ATF 0.416667 0.83908
165 9X8 0.416058 0.769231
166 A A A 0.416058 0.795455
167 SRP 0.413534 0.818182
168 ANP 0.412214 0.786517
169 ADQ 0.411765 0.786517
170 ATP A A A 0.411348 0.752809
171 ATP A 0.411348 0.752809
172 BIS 0.410072 0.862069
173 TXA 0.410072 0.797753
174 AT4 0.409449 0.777778
175 APU 0.409396 0.769231
176 5AL 0.409091 0.795455
177 PAX 0.408805 0.776596
178 00A 0.408759 0.78022
179 7D3 0.408 0.775281
180 AD9 0.407692 0.786517
181 25L 0.407143 0.795455
182 7D4 0.40625 0.775281
183 CA0 0.40625 0.786517
184 OMR 0.405405 0.835165
185 A2P 0.404762 0.770115
186 8QN 0.404412 0.795455
187 NDP 0.403974 0.771739
188 KG4 0.403101 0.786517
189 ACP 0.403101 0.806818
190 8LH 0.402985 0.818182
191 J4G 0.402878 0.829545
192 A A 0.402878 0.764045
193 ACQ 0.401515 0.806818
194 NB8 0.4 0.791209
195 ARG AMP 0.4 0.815217
196 AFH 0.4 0.822222
197 FYA 0.4 0.795455
198 DG1 0.4 0.771739
199 ME8 0.4 0.804348
200 1DG 0.4 0.771739
201 1ZZ 0.4 0.824176
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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