Receptor
PDB id Resolution Class Description Source Keywords
1AL6 1.85 Å EC: 4.1.3.7 CHICKEN CITRATE SYNTHASE COMPLEX WITH N-HYDROXYAMIDO-COA AND OXALOACETATE GALLUS GALLUS OXO-ACID-LYASE LYASE
Ref.: MECHANISMS OF ENZYME-CATALYZED DEPROTONATION OF ACETYL-COENZYME A TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAX A:700;
Valid;
none;
submit data
808.52 C23 H39 N8 O18 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: HAX; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 HAX 1 1
2 AMX 0.890756 0.965517
3 CMX 0.883333 0.954545
4 MCD 0.854839 0.933333
5 COA 0.85 0.954545
6 0T1 0.85 0.954545
7 DCA 0.84874 0.932584
8 30N 0.844262 0.875
9 CAO 0.844262 0.923077
10 SCD 0.84127 0.954545
11 CA6 0.84 0.848485
12 NMX 0.833333 0.945652
13 ETB 0.833333 0.9
14 COS 0.829268 0.933333
15 CAJ 0.826772 0.933333
16 SCO 0.822581 0.954545
17 ACO 0.816 0.923077
18 FCX 0.816 0.923077
19 FAM 0.816 0.933333
20 3KK 0.80315 0.933333
21 FYN 0.80315 0.954545
22 CA8 0.801527 0.848485
23 COK 0.796875 0.933333
24 OXK 0.796875 0.933333
25 SOP 0.796875 0.933333
26 1VU 0.790698 0.923077
27 CMC 0.790698 0.933333
28 CO6 0.790698 0.933333
29 COO 0.78626 0.933333
30 2MC 0.784615 0.893617
31 A1S 0.778626 0.933333
32 MLC 0.778626 0.933333
33 3HC 0.778626 0.94382
34 BCO 0.778626 0.933333
35 1HE 0.778626 0.913043
36 IVC 0.778626 0.94382
37 3CP 0.774436 0.933333
38 1GZ 0.774436 0.923077
39 YE1 0.772727 0.94382
40 MCA 0.772727 0.923077
41 CAA 0.772727 0.94382
42 SCA 0.766917 0.933333
43 MC4 0.766917 0.884211
44 2CP 0.766917 0.923077
45 HXC 0.762963 0.913043
46 GRA 0.762963 0.933333
47 HGG 0.761194 0.933333
48 BYC 0.761194 0.933333
49 COW 0.761194 0.923077
50 2KQ 0.761194 0.913043
51 IRC 0.761194 0.94382
52 COF 0.761194 0.913043
53 FAQ 0.755556 0.933333
54 4CA 0.755556 0.923077
55 BCA 0.755556 0.923077
56 CO8 0.751825 0.913043
57 5F9 0.746377 0.913043
58 DCC 0.746377 0.913043
59 ST9 0.746377 0.913043
60 MYA 0.746377 0.913043
61 UCC 0.746377 0.913043
62 MFK 0.746377 0.913043
63 TGC 0.744526 0.923077
64 0ET 0.741007 0.913043
65 1CZ 0.73913 0.923077
66 S0N 0.73913 0.933333
67 CIC 0.73913 0.933333
68 2NE 0.73913 0.913043
69 WCA 0.735714 0.913043
70 CS8 0.735714 0.903226
71 4CO 0.733813 0.923077
72 0FQ 0.733813 0.933333
73 UOQ 0.730496 0.913043
74 HDC 0.730496 0.913043
75 NHM 0.730496 0.913043
76 NHW 0.730496 0.913043
77 01A 0.728571 0.893617
78 8Z2 0.727273 0.903226
79 MRS 0.725352 0.913043
80 MRR 0.725352 0.913043
81 1CV 0.723404 0.933333
82 YNC 0.72028 0.923077
83 DAK 0.72028 0.903226
84 4KX 0.71831 0.903226
85 NHQ 0.717241 0.94382
86 HFQ 0.713287 0.913043
87 01K 0.702703 0.933333
88 CA3 0.688742 0.933333
89 COD 0.6875 0.943182
90 1HA 0.684564 0.913043
91 F8G 0.675497 0.875
92 COT 0.675497 0.933333
93 CCQ 0.666667 0.893617
94 7L1 0.661765 0.923077
95 93P 0.651899 0.923077
96 CO7 0.647887 0.933333
97 CA5 0.64557 0.893617
98 93M 0.641975 0.923077
99 UCA 0.641509 0.913043
100 OXT 0.602339 0.875
101 BSJ 0.590643 0.903226
102 JBT 0.587571 0.857143
103 4BN 0.586207 0.875
104 5TW 0.586207 0.875
105 PAP 0.57265 0.793103
106 PLM COA 0.56129 0.88172
107 COA PLM 0.56129 0.88172
108 HMG 0.558442 0.901099
109 ASP ASP ASP ILE CMC NH2 0.535714 0.891304
110 A3P 0.521368 0.781609
111 PPS 0.520325 0.71875
112 0WD 0.5 0.771739
113 ACE SER ASP ALY THR NH2 COA 0.491803 0.891304
114 RFC 0.473054 0.913043
115 SFC 0.473054 0.913043
116 191 0.471698 0.83
117 PTJ 0.459259 0.852273
118 3AM 0.457627 0.770115
119 A22 0.44697 0.795455
120 PUA 0.444444 0.802198
121 A2D 0.442623 0.784091
122 PAJ 0.440298 0.863636
123 YLB 0.438356 0.88764
124 3OD 0.437956 0.806818
125 NB8 0.437956 0.852273
126 SAP 0.4375 0.769231
127 ATR 0.4375 0.781609
128 AGS 0.4375 0.769231
129 ADP 0.432 0.804598
130 A2R 0.428571 0.795455
131 48N 0.427586 0.791209
132 YLP 0.427586 0.866667
133 BA3 0.424 0.784091
134 F2R 0.423841 0.846154
135 NA7 0.423358 0.83908
136 OAD 0.423358 0.806818
137 HEJ 0.421875 0.804598
138 ATP 0.421875 0.804598
139 B4P 0.420635 0.784091
140 AP5 0.420635 0.784091
141 AR6 0.418605 0.784091
142 5FA 0.418605 0.804598
143 2A5 0.418605 0.827586
144 AQP 0.418605 0.804598
145 APR 0.418605 0.784091
146 AN2 0.417323 0.816092
147 M33 0.414062 0.795455
148 9X8 0.413043 0.769231
149 NPW 0.410596 0.804348
150 SRP 0.410448 0.818182
151 ANP 0.409091 0.806818
152 ADQ 0.408759 0.786517
153 1ZZ 0.407143 0.824176
154 APU 0.406667 0.769231
155 AT4 0.40625 0.777778
156 PAX 0.40625 0.776596
157 5AL 0.406015 0.795455
158 NJP 0.405229 0.788889
159 7D3 0.404762 0.775281
160 AD9 0.40458 0.786517
161 25L 0.404255 0.795455
162 7D4 0.403101 0.775281
163 CA0 0.403101 0.786517
164 ATF 0.402985 0.777778
165 A A A 0.402878 0.795455
166 OMR 0.402685 0.835165
167 A2P 0.401575 0.770115
168 8QN 0.40146 0.795455
169 NDP 0.401316 0.771739
170 YLC 0.4 0.865169
171 WAQ 0.4 0.840909
172 ACP 0.4 0.806818
173 7MC 0.4 0.88764
Ligand no: 2; Ligand: OAA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OAA 1 1
2 MLI 0.5 0.666667
3 3PY 0.428571 0.681818
4 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: 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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