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Receptor
PDB id Resolution Class Description Source Keywords
1CSH 1.65 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
AMX A:700;
Valid;
none;
Ki = 28 nM
792.52 C23 H39 N8 O17 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: AMX; Similar ligands found: 191
No: Ligand ECFP6 Tc MDL keys Tc
1 AMX 1 1
2 CMX 0.905983 0.988235
3 HAX 0.890756 0.965517
4 MCD 0.876033 0.965517
5 COA 0.871795 0.988235
6 0T1 0.871795 0.988235
7 DCA 0.87069 0.965116
8 SCD 0.861789 0.988235
9 CA6 0.860656 0.875
10 ETB 0.854701 0.931035
11 NMX 0.853659 0.913043
12 CAO 0.85 0.954545
13 COS 0.85 0.965517
14 30N 0.85 0.903226
15 CAJ 0.846774 0.965517
16 SCO 0.842975 0.988235
17 FAM 0.836066 0.965517
18 ACO 0.836066 0.954545
19 FCX 0.836066 0.954545
20 FYN 0.822581 0.988235
21 3KK 0.822581 0.965517
22 CA8 0.820312 0.875
23 SOP 0.816 0.965517
24 COK 0.816 0.965517
25 OXK 0.816 0.965517
26 A1S 0.811024 0.965517
27 1VU 0.809524 0.954545
28 CO6 0.809524 0.965517
29 CMC 0.809524 0.965517
30 3CP 0.806202 0.965517
31 2MC 0.80315 0.923077
32 BCO 0.796875 0.965517
33 MLC 0.796875 0.965517
34 1HE 0.796875 0.94382
35 IVC 0.796875 0.976744
36 3HC 0.796875 0.976744
37 MCA 0.790698 0.954545
38 YE1 0.790698 0.976744
39 CAA 0.790698 0.976744
40 COO 0.790698 0.965517
41 2CP 0.784615 0.954545
42 SCA 0.784615 0.965517
43 MC4 0.784615 0.913043
44 GRA 0.780303 0.965517
45 HXC 0.780303 0.94382
46 COW 0.778626 0.954545
47 BYC 0.778626 0.965517
48 IRC 0.778626 0.976744
49 1GZ 0.778626 0.954545
50 2KQ 0.778626 0.94382
51 COF 0.778626 0.94382
52 HGG 0.778626 0.965517
53 BCA 0.772727 0.954545
54 FAQ 0.772727 0.965517
55 4CA 0.772727 0.954545
56 CO8 0.768657 0.94382
57 CIC 0.768657 0.965517
58 CS8 0.764706 0.933333
59 DCC 0.762963 0.94382
60 5F9 0.762963 0.94382
61 MFK 0.762963 0.94382
62 ST9 0.762963 0.94382
63 UCC 0.762963 0.94382
64 MYA 0.762963 0.94382
65 TGC 0.761194 0.954545
66 0ET 0.757353 0.94382
67 2NE 0.755556 0.94382
68 S0N 0.755556 0.965517
69 1CZ 0.755556 0.954545
70 4CO 0.75 0.954545
71 0FQ 0.75 0.965517
72 NHW 0.746377 0.94382
73 NHM 0.746377 0.94382
74 HDC 0.746377 0.94382
75 UOQ 0.746377 0.94382
76 01A 0.744526 0.923077
77 MRR 0.741007 0.94382
78 MRS 0.741007 0.94382
79 1CV 0.73913 0.965517
80 WCA 0.73913 0.94382
81 YNC 0.735714 0.954545
82 4KX 0.733813 0.933333
83 NHQ 0.732394 0.976744
84 8Z2 0.730496 0.933333
85 HFQ 0.728571 0.94382
86 DAK 0.723404 0.933333
87 01K 0.717241 0.965517
88 COD 0.704 0.976471
89 CA3 0.702703 0.965517
90 F8G 0.70068 0.903226
91 1HA 0.69863 0.94382
92 COT 0.689189 0.965517
93 CCQ 0.680851 0.923077
94 7L1 0.676692 0.954545
95 93P 0.675325 0.954545
96 CA5 0.658065 0.923077
97 93M 0.654088 0.954545
98 UCA 0.653846 0.94382
99 CO7 0.65 0.965517
100 OXT 0.60355 0.903226
101 4BN 0.596491 0.903226
102 5TW 0.596491 0.903226
103 JBT 0.588571 0.884211
104 PAP 0.587719 0.821429
105 BSJ 0.582353 0.933333
106 COA PLM 0.572368 0.911111
107 PLM COA 0.572368 0.911111
108 HMG 0.569536 0.931818
109 ASP ASP ASP ILE CMC NH2 0.536145 0.921348
110 A3P 0.535088 0.809524
111 PPS 0.533333 0.741935
112 0WD 0.510638 0.797753
113 ACE SER ASP ALY THR NH2 COA 0.491713 0.921348
114 191 0.490323 0.85567
115 SFC 0.481707 0.94382
116 RFC 0.481707 0.94382
117 PTJ 0.469697 0.882353
118 3AM 0.469565 0.797619
119 A22 0.457364 0.823529
120 A2D 0.453782 0.811765
121 PUA 0.453333 0.829545
122 PAJ 0.450382 0.894118
123 SAP 0.448 0.795455
124 ATR 0.448 0.809524
125 AGS 0.448 0.795455
126 3OD 0.447761 0.835294
127 YLB 0.447552 0.918605
128 ADP 0.442623 0.833333
129 A2R 0.438462 0.823529
130 48N 0.43662 0.818182
131 YLP 0.43662 0.896552
132 BA3 0.434426 0.811765
133 NA7 0.432836 0.869048
134 OAD 0.432836 0.835294
135 F2R 0.432432 0.875
136 HEJ 0.432 0.833333
137 ATP 0.432 0.833333
138 AP5 0.430894 0.811765
139 B4P 0.430894 0.811765
140 2A5 0.428571 0.857143
141 5FA 0.428571 0.833333
142 APR 0.428571 0.811765
143 AR6 0.428571 0.811765
144 AQP 0.428571 0.833333
145 AN2 0.427419 0.823529
146 M33 0.424 0.823529
147 9X8 0.422222 0.795455
148 SRP 0.419847 0.847059
149 NPW 0.418919 0.831461
150 ANP 0.418605 0.813953
151 ADQ 0.41791 0.813953
152 NB8 0.416058 0.818182
153 1ZZ 0.416058 0.852273
154 AT4 0.416 0.804598
155 5AL 0.415385 0.823529
156 APU 0.414966 0.795455
157 7D3 0.414634 0.802326
158 AD9 0.414062 0.813953
159 NJP 0.413333 0.816092
160 25L 0.413043 0.823529
161 7D4 0.412698 0.802326
162 CA0 0.412698 0.813953
163 ATF 0.412214 0.804598
164 A A A 0.411765 0.823529
165 A2P 0.41129 0.797619
166 OMR 0.410959 0.863636
167 8QN 0.410448 0.823529
168 ACP 0.409449 0.835294
169 NDP 0.409396 0.797753
170 WAQ 0.408759 0.870588
171 YLC 0.408163 0.895349
172 ACQ 0.407692 0.835294
173 4AD 0.407407 0.837209
174 A1R 0.407407 0.892857
175 ATP A A A 0.407143 0.77907
176 BIS 0.405797 0.827586
177 FYA 0.405797 0.823529
178 TXA 0.405797 0.825581
179 PAX 0.405063 0.802198
180 AMP 0.404959 0.809524
181 A 0.404959 0.809524
182 DLL 0.404412 0.802326
183 00A 0.404412 0.766667
184 AHX 0.404412 0.83908
185 NAX 0.40411 0.820225
186 DQV 0.402778 0.823529
187 9ZA 0.4 0.827586
188 LAQ 0.4 0.811111
189 25A 0.4 0.811765
190 9ZD 0.4 0.827586
191 OOB 0.4 0.802326
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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