Receptor
PDB id Resolution Class Description Source Keywords
6CSC 2.25 Å EC: 4.1.3.7 CHICKEN CITRATE SYNTHASE COMPLEX WITH TRIFLUOROACETONYL-COA CITRATE GALLUS GALLUS OXO-ACID-LYASE TRICARBOXYLIC ACID CYCLE ALLOSTERIC ENZYME
Ref.: TRIFLUOROACETONYL COENZYME A, AN INHIBITOR OF CITRA SYNTHASE, BINDS IN A COMBINATION OF PRODUCTIVE AND NONPRODUCTIVE MODES TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:701;
B:701;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
COF A:700;
B:700;
Valid;
Valid;
none;
none;
submit data
877.569 C24 H37 F3 N7 O17 P3 S CC(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: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Ligand no: 2; Ligand: COF; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 COF 1 1
2 SOP 0.888889 0.955556
3 CMC 0.88189 0.955556
4 CAO 0.834646 0.923913
5 COS 0.834646 0.934066
6 A1S 0.825758 0.955556
7 ACO 0.821705 0.923913
8 0FQ 0.817518 0.955556
9 4CO 0.817518 0.945055
10 2CP 0.813433 0.945055
11 1HE 0.81203 0.934783
12 01A 0.811594 0.956522
13 FYN 0.80916 0.955056
14 3KK 0.80916 0.934066
15 3CP 0.807407 0.955556
16 30N 0.806202 0.876289
17 COK 0.80303 0.934066
18 OXK 0.80303 0.934066
19 4CA 0.801471 0.945055
20 NHW 0.8 0.934783
21 SCA 0.8 0.934066
22 NHM 0.8 0.934783
23 UOQ 0.8 0.934783
24 BCO 0.798507 0.934066
25 CIC 0.797101 0.955556
26 CO6 0.796992 0.934066
27 1VU 0.796992 0.923913
28 0T1 0.796875 0.933333
29 COA 0.796875 0.955056
30 DCA 0.795276 0.912088
31 HFQ 0.794326 0.934783
32 CAA 0.792593 0.944444
33 2MC 0.791045 0.894737
34 MC4 0.786765 0.885417
35 IVC 0.785185 0.944444
36 3HC 0.785185 0.944444
37 MLC 0.785185 0.934066
38 ETB 0.78125 0.880435
39 2KQ 0.781022 0.913979
40 KFV 0.781022 0.858586
41 FCX 0.780303 0.966667
42 FAM 0.780303 0.977528
43 COO 0.779412 0.934066
44 MCA 0.779412 0.923913
45 AMX 0.778626 0.94382
46 TGC 0.776978 0.945055
47 MCD 0.776119 0.913043
48 YXR 0.773723 0.85
49 YXS 0.773723 0.85
50 0ET 0.77305 0.934783
51 SCO 0.772727 0.933333
52 CMX 0.772727 0.933333
53 NHQ 0.772414 0.966292
54 GRA 0.769784 0.934066
55 HXC 0.769784 0.913979
56 IRC 0.768116 0.944444
57 BYC 0.768116 0.934066
58 COW 0.768116 0.923913
59 1GZ 0.768116 0.923913
60 HGG 0.768116 0.934066
61 CS8 0.767606 0.924731
62 SCD 0.764706 0.933333
63 FAQ 0.76259 0.934066
64 BCA 0.76259 0.923913
65 HAX 0.761194 0.913043
66 CO8 0.758865 0.913979
67 2NE 0.758865 0.913979
68 01K 0.756757 0.955556
69 ST9 0.753521 0.913979
70 MYA 0.753521 0.913979
71 UCC 0.753521 0.913979
72 5F9 0.753521 0.913979
73 MFK 0.753521 0.913979
74 DCC 0.753521 0.913979
75 COT 0.751678 0.955556
76 CA6 0.75 0.868687
77 YZS 0.75 0.85
78 KGP 0.75 0.85
79 1CZ 0.746479 0.923913
80 NMX 0.744526 0.865979
81 CAJ 0.73913 0.913043
82 KGJ 0.733813 0.857143
83 WCA 0.731034 0.913979
84 1CV 0.731034 0.934066
85 YE1 0.728571 0.923077
86 LCV 0.728571 0.841584
87 SO5 0.728571 0.841584
88 YNC 0.727891 0.923913
89 HDC 0.726027 0.913979
90 4KX 0.726027 0.904255
91 MRS 0.721088 0.913979
92 MRR 0.721088 0.913979
93 KGA 0.71831 0.848485
94 CA8 0.71831 0.85
95 CA5 0.717949 0.956522
96 J5H 0.716216 0.934066
97 DAK 0.716216 0.924731
98 8Z2 0.711409 0.904255
99 S0N 0.710345 0.913043
100 CA3 0.707792 0.955556
101 1HA 0.69281 0.913979
102 93M 0.691358 0.945055
103 CCQ 0.687075 0.914894
104 F8G 0.683871 0.876289
105 93P 0.68125 0.945055
106 7L1 0.671429 0.923913
107 UCA 0.660494 0.913979
108 COD 0.647059 0.94382
109 CO7 0.646259 0.934066
110 N9V 0.620915 0.882979
111 OXT 0.62069 0.876289
112 COA FLC 0.604167 0.922222
113 ASP ASP ASP ILE CMC NH2 0.60241 0.913043
114 JBT 0.596685 0.858586
115 5TW 0.595506 0.876289
116 4BN 0.595506 0.876289
117 COA PLM 0.582278 0.882979
118 PLM COA 0.582278 0.882979
119 BSJ 0.581921 0.924731
120 HMG 0.579618 0.902174
121 ACE SER ASP ALY THR NH2 COA 0.543956 0.913043
122 PAP 0.536 0.775281
123 RFC 0.494118 0.913979
124 SFC 0.494118 0.913979
125 PPS 0.48855 0.721649
126 A3P 0.488 0.764045
127 191 0.484663 0.831683
128 0WD 0.473684 0.755319
129 PTJ 0.433566 0.833333
130 3AM 0.428571 0.752809
131 PUA 0.42236 0.784946
132 A22 0.421429 0.777778
133 PAJ 0.415493 0.844444
134 A2D 0.415385 0.766667
135 HQG 0.414286 0.777778
136 3OD 0.413793 0.788889
137 ATR 0.411765 0.764045
138 SAP 0.411765 0.771739
139 AGS 0.411765 0.771739
140 9BG 0.411392 0.755319
141 NA7 0.409722 0.820225
142 ADP 0.406015 0.786517
143 A2R 0.404255 0.777778
144 8LE 0.402878 0.811111
145 ATF 0.4 0.820225
146 OAD 0.4 0.788889
147 A A A 0.4 0.777778
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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