Receptor
PDB id Resolution Class Description Source Keywords
2CSC 1.7 Å EC: 4.1.3.7 STRUCTURE OF TERNARY COMPLEXES OF CITRATE SYNTHASE WITH D-AN MALATE: MECHANISTIC IMPLICATIONS GALLUS GALLUS OXO-ACID-LYASE LYASE
Ref.: 1.9-A STRUCTURES OF TERNARY COMPLEXES OF CITRATE SY WITH D- AND L-MALATE: MECHANISTIC IMPLICATIONS. BIOCHEMISTRY V. 30 6024 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMC A:700;
Valid;
none;
submit data
825.57 C23 H38 N7 O18 P3 S CC(C)...
MLT A:702;
Valid;
none;
submit data
134.087 C4 H6 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: CMC; Similar ligands found: 171
No: Ligand ECFP6 Tc MDL keys Tc
1 CMC 1 1
2 SOP 0.92562 0.977273
3 COF 0.88189 0.955556
4 COS 0.868852 0.955056
5 CAO 0.868852 0.944444
6 3CP 0.867188 1
7 TGC 0.861538 0.988636
8 2CP 0.859375 0.988636
9 A1S 0.858268 0.977273
10 ACO 0.854839 0.944444
11 OXK 0.849206 0.977273
12 0FQ 0.848485 0.977273
13 4CO 0.848485 0.966292
14 MLC 0.84375 0.977273
15 01A 0.842105 0.934783
16 FYN 0.84127 0.977012
17 3KK 0.84127 0.955056
18 CIC 0.840909 1
19 COK 0.834646 0.955056
20 4CA 0.832061 0.966292
21 SCO 0.832 0.977012
22 CMX 0.832 0.977012
23 SCA 0.830769 0.977273
24 UOQ 0.82963 0.955556
25 NHW 0.82963 0.955556
26 NHM 0.82963 0.955556
27 0T1 0.829268 0.954545
28 COA 0.829268 0.977012
29 1VU 0.828125 0.944444
30 CO6 0.828125 0.955056
31 DCA 0.827869 0.932584
32 HGG 0.824427 0.977273
33 2KQ 0.824427 0.955556
34 30N 0.824 0.894737
35 HFQ 0.823529 0.955556
36 MCA 0.823077 0.966292
37 2MC 0.821705 0.913979
38 MC4 0.816794 0.904255
39 3HC 0.815385 0.965909
40 BCO 0.815385 0.955056
41 IVC 0.815385 0.965909
42 1HE 0.815385 0.955556
43 ETB 0.813008 0.9
44 GRA 0.81203 0.977273
45 FCX 0.811024 0.944444
46 AMX 0.809524 0.965517
47 COO 0.80916 0.955056
48 CAA 0.80916 0.965909
49 SCD 0.807692 0.977012
50 MCD 0.806202 0.955056
51 YXR 0.80303 0.867347
52 YXS 0.80303 0.867347
53 0ET 0.801471 0.955556
54 NHQ 0.8 0.988506
55 1CZ 0.8 0.966292
56 COW 0.796992 0.944444
57 1GZ 0.796992 0.944444
58 IRC 0.796992 0.965909
59 KFV 0.796992 0.876289
60 BYC 0.796992 0.955056
61 FAM 0.796875 0.933333
62 CS8 0.79562 0.945055
63 FAQ 0.791045 0.955056
64 BCA 0.791045 0.944444
65 HAX 0.790698 0.933333
66 2NE 0.786765 0.934066
67 HXC 0.785185 0.934066
68 01K 0.783217 0.977273
69 1CV 0.782609 0.977273
70 CA6 0.778626 0.886598
71 YZS 0.778626 0.867347
72 KGP 0.778626 0.867347
73 COT 0.777778 0.977273
74 CO8 0.773723 0.934066
75 NMX 0.772727 0.884211
76 DCC 0.768116 0.934066
77 ST9 0.768116 0.934066
78 UCC 0.768116 0.934066
79 MYA 0.768116 0.934066
80 5F9 0.768116 0.934066
81 MFK 0.768116 0.934066
82 CAJ 0.766917 0.955056
83 KGJ 0.761194 0.875
84 WCA 0.757143 0.934066
85 LCV 0.755556 0.877551
86 YE1 0.755556 0.94382
87 SO5 0.755556 0.877551
88 4KX 0.751773 0.923913
89 HDC 0.751773 0.934066
90 MRS 0.746479 0.934066
91 MRR 0.746479 0.934066
92 KGA 0.744526 0.885417
93 CA8 0.744526 0.867347
94 CA5 0.741722 0.934783
95 YNC 0.741259 0.944444
96 J5H 0.741259 0.955056
97 DAK 0.741259 0.945055
98 8Z2 0.736111 0.923913
99 S0N 0.735714 0.955056
100 CA3 0.731544 0.977273
101 93M 0.724359 0.988636
102 F8G 0.718121 0.914894
103 1HA 0.716216 0.934066
104 93P 0.714286 0.988636
105 CCQ 0.699301 0.934783
106 7L1 0.696296 0.944444
107 UCA 0.681529 0.934066
108 COD 0.671756 0.965517
109 CO7 0.669014 0.955056
110 N9V 0.664384 0.923077
111 OXT 0.629412 0.894737
112 5TW 0.622093 0.894737
113 4BN 0.622093 0.894737
114 COA FLC 0.614286 0.943182
115 ASP ASP ASP ILE CMC NH2 0.611111 0.955056
116 JBT 0.595506 0.895833
117 BSJ 0.589595 0.966667
118 HMG 0.588235 0.94382
119 COA PLM 0.580645 0.902174
120 PLM COA 0.580645 0.902174
121 PAP 0.558333 0.793103
122 ACE SER ASP ALY THR NH2 COA 0.541899 0.955056
123 A3P 0.508333 0.781609
124 PPS 0.507937 0.736842
125 191 0.5 0.848485
126 RFC 0.5 0.934066
127 SFC 0.5 0.934066
128 0WD 0.489796 0.771739
129 PTJ 0.449275 0.873563
130 3AM 0.446281 0.770115
131 A22 0.437037 0.795455
132 PUA 0.435897 0.802198
133 A2D 0.432 0.784091
134 PAJ 0.430657 0.885057
135 HQG 0.42963 0.816092
136 3OD 0.428571 0.827586
137 48N 0.428571 0.811111
138 SAP 0.427481 0.788889
139 AGS 0.427481 0.788889
140 ATR 0.427481 0.781609
141 9BG 0.424837 0.771739
142 ADP 0.421875 0.804598
143 A2R 0.419118 0.816092
144 TXA 0.41844 0.818182
145 8LE 0.41791 0.850575
146 NA7 0.414286 0.83908
147 OAD 0.414286 0.827586
148 BA3 0.414062 0.784091
149 HEJ 0.412214 0.804598
150 ATP 0.412214 0.804598
151 WAQ 0.411348 0.862069
152 J4G 0.411348 0.850575
153 B4P 0.410853 0.784091
154 AP5 0.410853 0.784091
155 AQP 0.409091 0.804598
156 5FA 0.409091 0.804598
157 2A5 0.409091 0.827586
158 APR 0.409091 0.804598
159 AR6 0.409091 0.804598
160 AN2 0.407692 0.795455
161 F2R 0.406452 0.866667
162 8LQ 0.405797 0.83908
163 M33 0.40458 0.795455
164 9X8 0.404255 0.808989
165 KG4 0.401515 0.806818
166 SRP 0.40146 0.83908
167 YLB 0.401316 0.909091
168 ADQ 0.4 0.806818
169 ANP 0.4 0.786517
170 YLP 0.4 0.88764
171 AMO 0.4 0.83908
Ligand no: 2; Ligand: MLT; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DMR 1 1
2 MLT 1 1
3 LMR 1 1
4 DGY 0.52381 0.818182
5 3HG 0.52381 0.761905
6 3HL 0.5 0.666667
7 3HR 0.5 0.666667
8 TRC 0.478261 0.666667
9 S2G 0.461538 0.809524
10 2HG 0.461538 0.809524
11 JYD 0.458333 0.761905
12 2RH 0.458333 0.652174
13 ICT 0.444444 0.904762
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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