Receptor
PDB id Resolution Class Description Source Keywords
6CTS 2.5 Å EC: 4.1.3.7 PROPOSED MECHANISM FOR THE CONDENSATION REACTION OF CITRATE 1.9-ANGSTROMS STRUCTURE OF THE TERNARY COMPLEX WITH OXALOACC ARBOXYMETHYL COENZYME A GALLUS GALLUS OXO-ACID-LYASE
Ref.: PROPOSED MECHANISM FOR THE CONDENSATION REACTION OF SYNTHASE: 1.9-A STRUCTURE OF THE TERNARY COMPLEX WI OXALOACETATE AND CARBOXYMETHYL COENZYME A. BIOCHEMISTRY V. 29 2213 1990
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIC A:700;
 Valid;
 none;
 submit data
927.659 C27 H44 N7 O21 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 (2D)
Ligand no: 1; Ligand: CIC; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 CIC 1 1
2 CMC 0.840909 1
3 3CP 0.837037 1
4 A1S 0.828358 0.977273
5 SOP 0.819549 0.977273
6 2CP 0.816176 0.988636
7 2KQ 0.810219 0.955556
8 CAO 0.80916 0.944444
9 COS 0.80916 0.955056
10 3KK 0.798507 0.955056
11 COF 0.797101 0.955556
12 ACO 0.796992 0.944444
13 COK 0.792593 0.955056
14 OXK 0.792593 0.977273
15 MLC 0.788321 0.977273
16 1CZ 0.787234 0.966292
17 FYN 0.785185 0.977012
18 HGG 0.784173 0.977273
19 TGC 0.780142 0.988636
20 4CA 0.778571 0.966292
21 SCA 0.776978 0.977273
22 SCO 0.776119 0.977012
23 CMX 0.776119 0.977012
24 1HE 0.775362 0.955556
25 CO6 0.773723 0.955056
26 1VU 0.773723 0.944444
27 0T1 0.772727 0.954545
28 COA 0.772727 0.977012
29 DCA 0.770992 0.932584
30 1CV 0.770833 0.977273
31 MCA 0.769784 0.966292
32 COO 0.769784 0.955056
33 AMX 0.768657 0.965517
34 30N 0.768657 0.894737
35 2MC 0.768116 0.913979
36 0ET 0.763889 0.955556
37 3HC 0.76259 0.965909
38 IVC 0.76259 0.965909
39 BCO 0.76259 0.955056
40 GRA 0.760563 0.977273
41 ETB 0.757576 0.9
42 FCX 0.757353 0.944444
43 CAA 0.757143 0.965909
44 4CO 0.756944 0.966292
45 0FQ 0.756944 0.977273
46 SCD 0.755396 0.977012
47 MCD 0.753623 0.955056
48 CA6 0.753623 0.886598
49 MC4 0.751773 0.904255
50 YXS 0.751773 0.867347
51 YXR 0.751773 0.867347
52 01A 0.751724 0.934783
53 HFQ 0.748299 0.955556
54 BYC 0.746479 0.955056
55 KFV 0.746479 0.876289
56 IRC 0.746479 0.965909
57 1GZ 0.746479 0.944444
58 COW 0.746479 0.944444
59 FAM 0.744526 0.933333
60 UOQ 0.741497 0.955556
61 NHM 0.741497 0.955556
62 NHW 0.741497 0.955556
63 BCA 0.741259 0.944444
64 FAQ 0.741259 0.955056
65 HAX 0.73913 0.933333
66 HXC 0.736111 0.934066
67 CAJ 0.730496 0.955056
68 YZS 0.728571 0.867347
69 KGP 0.728571 0.867347
70 NHQ 0.728477 0.988506
71 2NE 0.726027 0.934066
72 CO8 0.726027 0.934066
73 01K 0.72549 0.977273
74 MRS 0.724832 0.934066
75 MRR 0.724832 0.934066
76 NMX 0.723404 0.884211
77 CS8 0.722973 0.945055
78 WCA 0.722973 0.934066
79 ST9 0.721088 0.934066
80 UCC 0.721088 0.934066
81 MFK 0.721088 0.934066
82 5F9 0.721088 0.934066
83 MYA 0.721088 0.934066
84 DCC 0.721088 0.934066
85 HDC 0.718121 0.934066
86 KGJ 0.713287 0.875
87 CA3 0.711538 0.977273
88 CA8 0.710345 0.867347
89 DAK 0.708609 0.945055
90 YE1 0.708333 0.94382
91 LCV 0.708333 0.877551
92 SO5 0.708333 0.877551
93 4KX 0.706667 0.923913
94 93P 0.70625 0.988636
95 COT 0.698718 0.977273
96 KGA 0.69863 0.885417
97 YNC 0.697368 0.944444
98 J5H 0.697368 0.955056
99 8Z2 0.69281 0.923913
100 S0N 0.691275 0.955056
101 1HA 0.685897 0.934066
102 CA5 0.679012 0.934783
103 93M 0.674699 0.988636
104 F8G 0.666667 0.914894
105 RMW 0.658537 0.934066
106 CCQ 0.657895 0.934783
107 7L1 0.652778 0.944444
108 CO7 0.64 0.955056
109 UCA 0.634731 0.934066
110 COD 0.628571 0.965517
111 N9V 0.625806 0.923077
112 OXT 0.597765 0.894737
113 5TW 0.582418 0.894737
114 4BN 0.582418 0.894737
115 COA FLC 0.577181 0.943182
116 BUA COA 0.576923 0.922222
117 JBT 0.575269 0.895833
118 HMG 0.575 0.94382
119 BSJ 0.56044 0.966667
120 6NA COA 0.559006 0.902174
121 ASP ASP ASP ILE NH2 CMC 0.551724 0.955056
122 EO3 COA 0.548781 0.902174
123 MYR COA 0.548781 0.902174
124 DCR COA 0.548781 0.902174
125 PLM COA 0.548781 0.902174
126 DKA COA 0.548781 0.902174
127 X90 COA 0.548781 0.902174
128 DAO COA 0.548781 0.902174
129 PAP 0.51938 0.793103
130 ACE SER ASP ALY THR NH2 COA 0.507937 0.955056
131 MET VAL ASN ALA CMC 0.497355 0.933333
132 PPS 0.485075 0.736842
133 RFC 0.482759 0.934066
134 SFC 0.482759 0.934066
135 A3P 0.472868 0.781609
136 ACE MET LEU GLY PRO NH2 COA 0.465347 0.933333
137 0WD 0.461538 0.771739
138 5AD NJS 0.445652 0.913979
139 PTJ 0.421769 0.873563
140 3AM 0.415385 0.770115
141 PUA 0.412121 0.802198
142 A22 0.409722 0.795455
143 PAJ 0.40411 0.885057
144 UBG 0.403315 0.826087
145 A2D 0.402985 0.784091
146 HQG 0.402778 0.816092
147 3OD 0.402685 0.827586
148 8LE 0.401408 0.850575
149 9BG 0.401235 0.771739
150 AGS 0.4 0.788889
151 ATR 0.4 0.781609
Similar Ligands (3D)
Ligand no: 1; Ligand: CIC; Similar ligands found: 0
No: Ligand Similarity coefficient
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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