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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMX A:700;
Valid;
none;
Ki = 1.6 nM
793.505 C23 H38 N7 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: CMX; Similar ligands found: 191
No: Ligand ECFP6 Tc MDL keys Tc
1 CMX 1 1
2 AMX 0.905983 0.988235
3 SCD 0.900826 1
4 MCD 0.884298 0.977012
5 HAX 0.883333 0.954545
6 SCO 0.882353 1
7 0T1 0.864407 0.976744
8 COA 0.864407 0.976744
9 DCA 0.863248 0.954023
10 CA6 0.853659 0.865979
11 ETB 0.847458 0.920455
12 NMX 0.846774 0.903226
13 FCX 0.844262 0.965909
14 CAO 0.842975 0.94382
15 30N 0.842975 0.893617
16 COS 0.842975 0.954545
17 3CP 0.84252 0.977012
18 CAJ 0.84 0.977012
19 CMC 0.832 0.977012
20 GRA 0.829457 0.977012
21 ACO 0.829268 0.94382
22 FAM 0.829268 0.954545
23 OXK 0.824 0.977012
24 SCA 0.820312 0.977012
25 MLC 0.818898 0.977012
26 FYN 0.816 0.976744
27 3KK 0.816 0.954545
28 CA8 0.813953 0.865979
29 SOP 0.809524 0.954545
30 COK 0.809524 0.954545
31 1VU 0.80315 0.94382
32 CO6 0.80315 0.954545
33 2KQ 0.8 0.955056
34 HGG 0.8 0.977012
35 YE1 0.79845 0.965517
36 MCA 0.79845 0.965909
37 2MC 0.796875 0.913043
38 2CP 0.792308 0.965909
39 A1S 0.790698 0.954545
40 3HC 0.790698 0.965517
41 BCO 0.790698 0.954545
42 1HE 0.790698 0.933333
43 IVC 0.790698 0.965517
44 CAA 0.784615 0.965517
45 COO 0.784615 0.954545
46 TGC 0.781955 0.965909
47 MC4 0.778626 0.903226
48 1CZ 0.776119 0.965909
49 CIC 0.776119 0.977012
50 HXC 0.774436 0.933333
51 IRC 0.772727 0.965517
52 BYC 0.772727 0.954545
53 1GZ 0.772727 0.94382
54 COF 0.772727 0.933333
55 COW 0.772727 0.94382
56 4CA 0.766917 0.94382
57 BCA 0.766917 0.94382
58 FAQ 0.766917 0.954545
59 S0N 0.762963 0.977012
60 CO8 0.762963 0.933333
61 1CV 0.759124 0.977012
62 MFK 0.757353 0.933333
63 DCC 0.757353 0.933333
64 UCC 0.757353 0.933333
65 5F9 0.757353 0.933333
66 ST9 0.757353 0.933333
67 MYA 0.757353 0.933333
68 0ET 0.751825 0.933333
69 2NE 0.75 0.933333
70 CS8 0.746377 0.923077
71 0FQ 0.744526 0.954545
72 4CO 0.744526 0.94382
73 NHW 0.741007 0.933333
74 UOQ 0.741007 0.933333
75 HDC 0.741007 0.933333
76 NHM 0.741007 0.933333
77 01A 0.73913 0.913043
78 MRS 0.735714 0.933333
79 MRR 0.735714 0.933333
80 WCA 0.733813 0.933333
81 YNC 0.730496 0.94382
82 4KX 0.728571 0.923077
83 NHQ 0.727273 0.965517
84 8Z2 0.725352 0.923077
85 HFQ 0.723404 0.933333
86 DAK 0.71831 0.923077
87 01K 0.712329 0.954545
88 COD 0.698413 0.965116
89 1HA 0.693878 0.933333
90 CA3 0.686667 0.954545
91 F8G 0.684564 0.913979
92 COT 0.684564 0.954545
93 CCQ 0.676056 0.913043
94 7L1 0.671642 0.94382
95 93P 0.670968 0.965909
96 93M 0.660377 0.965909
97 CA5 0.653846 0.913043
98 UCA 0.649682 0.933333
99 CO7 0.64539 0.954545
100 OXT 0.6 0.893617
101 5TW 0.593023 0.893617
102 4BN 0.593023 0.893617
103 JBT 0.585227 0.894737
104 PAP 0.582609 0.811765
105 BSJ 0.578947 0.944444
106 COA PLM 0.568627 0.901099
107 PLM COA 0.568627 0.901099
108 HMG 0.565789 0.943182
109 ASP ASP ASP ILE CMC NH2 0.532934 0.932584
110 A3P 0.530435 0.8
111 PPS 0.528926 0.734043
112 0WD 0.507042 0.788889
113 ACE SER ASP ALY THR NH2 COA 0.489011 0.932584
114 191 0.487179 0.846939
115 SFC 0.478788 0.933333
116 RFC 0.478788 0.933333
117 PTJ 0.466165 0.894118
118 3AM 0.465517 0.788235
119 A22 0.453846 0.813953
120 PUA 0.450331 0.820225
121 A2D 0.45 0.802326
122 WAQ 0.447761 0.882353
123 PAJ 0.44697 0.905882
124 ATR 0.444444 0.8
125 AGS 0.444444 0.786517
126 3OD 0.444444 0.847059
127 SAP 0.444444 0.786517
128 YLB 0.444444 0.930233
129 48N 0.443662 0.829545
130 F2R 0.439189 0.886364
131 ADP 0.439024 0.823529
132 A2R 0.435115 0.835294
133 YLP 0.433566 0.908046
134 BA3 0.430894 0.802326
135 OAD 0.42963 0.847059
136 NA7 0.42963 0.858824
137 ATP 0.428571 0.823529
138 HEJ 0.428571 0.823529
139 AP5 0.427419 0.802326
140 B4P 0.427419 0.802326
141 5FA 0.425197 0.823529
142 AQP 0.425197 0.823529
143 AR6 0.425197 0.823529
144 APR 0.425197 0.823529
145 2A5 0.425197 0.847059
146 AN2 0.424 0.813953
147 M33 0.420635 0.813953
148 NJP 0.42 0.806818
149 9X8 0.419118 0.806818
150 OMR 0.417808 0.875
151 SRP 0.416667 0.858824
152 ANP 0.415385 0.804598
153 AMO 0.414815 0.858824
154 ADQ 0.414815 0.825581
155 A1R 0.414815 0.882353
156 NB8 0.413043 0.829545
157 TXA 0.413043 0.837209
158 1ZZ 0.413043 0.863636
159 AT4 0.412698 0.795455
160 5AL 0.412214 0.835294
161 APU 0.412162 0.786517
162 7D3 0.41129 0.793103
163 AD9 0.410853 0.804598
164 ODP 0.410596 0.78022
165 25L 0.410072 0.813953
166 DQV 0.409722 0.813953
167 CA0 0.409449 0.825581
168 7D4 0.409449 0.793103
169 ATF 0.409091 0.795455
170 A A A 0.408759 0.813953
171 A2P 0.408 0.788235
172 8QN 0.407407 0.835294
173 NDP 0.406667 0.788889
174 ACP 0.40625 0.825581
175 7MC 0.405405 0.908046
176 YLC 0.405405 0.906977
177 ACQ 0.40458 0.825581
178 B5Y 0.404255 0.806818
179 ATP A A A 0.404255 0.770115
180 FYA 0.402878 0.813953
181 BIS 0.402878 0.818182
182 PAX 0.402516 0.793478
183 AMP 0.401639 0.8
184 A 0.401639 0.8
185 DLL 0.40146 0.813953
186 00A 0.40146 0.777778
187 AHX 0.40146 0.829545
188 XAH 0.401408 0.863636
189 NXX 0.401361 0.816092
190 DND 0.401361 0.816092
191 IOT 0.4 0.897727
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: 52
This union binding pocket(no: 1) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 4M3P HCS 1.23153
2 4LHD GLY 1.37931
3 5H6S HDH 2.06897
4 1F76 ORO 2.08333
5 4RUS NAG 2.10084
6 2XSB GDL 2.29885
7 1F28 UMP 2.3569
8 5C9P FUC 2.3622
9 5H4S RAM 2.46479
10 3NOJ PYR 2.52101
11 2AAZ UMP 2.52366
12 3THR C2F 2.73038
13 6GH9 MIX 2.73973
14 1P7T PYR 2.75862
15 1H5R G1P 3.07167
16 5CGE 51F 3.2491
17 2AK3 AMP 3.53982
18 1Q8S MAN MMA 3.57143
19 2PHU MAN MAN 3.57143
20 1Q8Q MAN MMA 3.57143
21 2ZX2 RAM 3.58974
22 5ZQS XYP 3.67816
23 3A3B RBF 3.68421
24 4GAH 0ET 3.82775
25 4YJK URA 3.96825
26 6F5W KG1 4.06504
27 3EXS 5RP 4.0724
28 3UDG TMP 4.31894
29 2Z49 AMG 4.39815
30 3G2Y GF4 4.56274
31 5FRD COA 4.61538
32 3DRW AMP 5.05747
33 4MGD 27N 5.09804
34 4OX5 DAL 5.34759
35 5W75 SUC 5.86735
36 1UF5 CDT 5.94059
37 4TVD BGC 6.43678
38 2VQ5 HBA 6.46766
39 1Z0N BCD 7.29167
40 2DT9 THR 7.78443
41 3G5N PB2 7.81609
42 1SQL GUN 10.9589
43 1NCE UMP 10.9848
44 1AIQ UMP 11.3636
45 4EIL UMP 12.1839
46 4USI AKG 12.987
47 1RZX ACE VAL LYS GLU SER LEU VAL 15.3061
48 4CQK PIO 19.1489
49 5KK4 44E 25
50 2H12 OAA 42.2989
51 1A59 CIT 44.4444
52 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: 52
This union binding pocket(no: 3) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 4M3P HCS 1.23153
2 4LHD GLY 1.37931
3 5H6S HDH 2.06897
4 1F76 ORO 2.08333
5 4RUS NAG 2.10084
6 2XSB GDL 2.29885
7 1F28 UMP 2.3569
8 5C9P FUC 2.3622
9 5H4S RAM 2.46479
10 3NOJ PYR 2.52101
11 2AAZ UMP 2.52366
12 3THR C2F 2.73038
13 6GH9 MIX 2.73973
14 1P7T PYR 2.75862
15 1H5R G1P 3.07167
16 5CGE 51F 3.2491
17 2AK3 AMP 3.53982
18 1Q8S MAN MMA 3.57143
19 2PHU MAN MAN 3.57143
20 1Q8Q MAN MMA 3.57143
21 2ZX2 RAM 3.58974
22 5ZQS XYP 3.67816
23 3A3B RBF 3.68421
24 4GAH 0ET 3.82775
25 4YJK URA 3.96825
26 6F5W KG1 4.06504
27 3EXS 5RP 4.0724
28 3UDG TMP 4.31894
29 2Z49 AMG 4.39815
30 3G2Y GF4 4.56274
31 5FRD COA 4.61538
32 3DRW AMP 5.05747
33 4MGD 27N 5.09804
34 4OX5 DAL 5.34759
35 5W75 SUC 5.86735
36 1UF5 CDT 5.94059
37 4TVD BGC 6.43678
38 2VQ5 HBA 6.46766
39 1Z0N BCD 7.29167
40 2DT9 THR 7.78443
41 3G5N PB2 7.81609
42 1SQL GUN 10.9589
43 1NCE UMP 10.9848
44 1AIQ UMP 11.3636
45 4EIL UMP 12.1839
46 4USI AKG 12.987
47 1RZX ACE VAL LYS GLU SER LEU VAL 15.3061
48 4CQK PIO 19.1489
49 5KK4 44E 25
50 2H12 OAA 42.2989
51 1A59 CIT 44.4444
52 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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