Receptor
PDB id Resolution Class Description Source Keywords
1CSC 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
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)...
LMR 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: 153
No: Ligand ECFP6 Tc MDL keys Tc
1 CMC 1 1
2 SOP 0.92562 0.977273
3 COF 0.88189 0.955556
4 CAO 0.868852 0.944444
5 COS 0.868852 0.955056
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 4CO 0.848485 0.966292
13 0FQ 0.848485 0.977273
14 MLC 0.84375 0.977273
15 01A 0.842105 0.934783
16 3KK 0.84127 0.955056
17 FYN 0.84127 0.977012
18 CIC 0.840909 1
19 COK 0.834646 0.955056
20 4CA 0.832061 0.966292
21 CMX 0.832 0.977012
22 SCO 0.832 0.977012
23 SCA 0.830769 0.977273
24 NHW 0.82963 0.955556
25 NHM 0.82963 0.955556
26 UOQ 0.82963 0.955556
27 COA 0.829268 0.977012
28 0T1 0.829268 0.954545
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 IVC 0.815385 0.965909
40 3HC 0.815385 0.965909
41 BCO 0.815385 0.955056
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 0ET 0.801471 0.955556
52 NHQ 0.8 0.988506
53 1CZ 0.8 0.966292
54 COW 0.796992 0.944444
55 BYC 0.796992 0.955056
56 1GZ 0.796992 0.944444
57 IRC 0.796992 0.965909
58 FAM 0.796875 0.933333
59 CS8 0.79562 0.945055
60 FAQ 0.791045 0.955056
61 BCA 0.791045 0.944444
62 HAX 0.790698 0.933333
63 2NE 0.786765 0.934066
64 HXC 0.785185 0.934066
65 01K 0.783217 0.977273
66 1CV 0.782609 0.977273
67 CA6 0.778626 0.886598
68 COT 0.777778 0.977273
69 CO8 0.773723 0.934066
70 NMX 0.772727 0.884211
71 MFK 0.768116 0.934066
72 UCC 0.768116 0.934066
73 5F9 0.768116 0.934066
74 DCC 0.768116 0.934066
75 MYA 0.768116 0.934066
76 ST9 0.768116 0.934066
77 CAJ 0.766917 0.955056
78 WCA 0.757143 0.934066
79 YE1 0.755556 0.94382
80 HDC 0.751773 0.934066
81 4KX 0.751773 0.923913
82 MRS 0.746479 0.934066
83 MRR 0.746479 0.934066
84 CA8 0.744526 0.867347
85 CA5 0.741722 0.934783
86 DAK 0.741259 0.945055
87 YNC 0.741259 0.944444
88 8Z2 0.736111 0.923913
89 S0N 0.735714 0.955056
90 CA3 0.731544 0.977273
91 93M 0.724359 0.988636
92 F8G 0.718121 0.914894
93 1HA 0.716216 0.934066
94 93P 0.714286 0.988636
95 CCQ 0.699301 0.934783
96 7L1 0.696296 0.944444
97 UCA 0.681529 0.934066
98 COD 0.671756 0.965517
99 CO7 0.669014 0.955056
100 OXT 0.629412 0.894737
101 4BN 0.622093 0.894737
102 5TW 0.622093 0.894737
103 ASP ASP ASP ILE CMC NH2 0.611111 0.955056
104 JBT 0.595506 0.895833
105 BSJ 0.589595 0.966667
106 HMG 0.588235 0.94382
107 COA PLM 0.580645 0.902174
108 PLM COA 0.580645 0.902174
109 PAP 0.558333 0.793103
110 ACE SER ASP ALY THR NH2 COA 0.541899 0.955056
111 A3P 0.508333 0.781609
112 PPS 0.507937 0.736842
113 SFC 0.5 0.934066
114 191 0.5 0.848485
115 RFC 0.5 0.934066
116 0WD 0.489796 0.771739
117 PTJ 0.449275 0.873563
118 3AM 0.446281 0.770115
119 A22 0.437037 0.795455
120 PUA 0.435897 0.802198
121 A2D 0.432 0.784091
122 PAJ 0.430657 0.885057
123 48N 0.428571 0.811111
124 3OD 0.428571 0.827586
125 ATR 0.427481 0.781609
126 AGS 0.427481 0.788889
127 SAP 0.427481 0.788889
128 ADP 0.421875 0.804598
129 A2R 0.419118 0.816092
130 TXA 0.41844 0.818182
131 OAD 0.414286 0.827586
132 NA7 0.414286 0.83908
133 BA3 0.414062 0.784091
134 HEJ 0.412214 0.804598
135 ATP 0.412214 0.804598
136 WAQ 0.411348 0.862069
137 B4P 0.410853 0.784091
138 AP5 0.410853 0.784091
139 5FA 0.409091 0.804598
140 2A5 0.409091 0.827586
141 APR 0.409091 0.804598
142 AR6 0.409091 0.804598
143 AQP 0.409091 0.804598
144 AN2 0.407692 0.795455
145 F2R 0.406452 0.866667
146 M33 0.40458 0.795455
147 9X8 0.404255 0.808989
148 SRP 0.40146 0.83908
149 YLB 0.401316 0.909091
150 YLP 0.4 0.88764
151 ADQ 0.4 0.806818
152 AMO 0.4 0.83908
153 ANP 0.4 0.786517
Ligand no: 2; Ligand: LMR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LMR 1 1
2 MLT 1 1
3 DMR 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 2RH 0.458333 0.652174
12 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: 3
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 1A59 CIT 44.4444
3 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: 3
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 1A59 CIT 44.4444
3 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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