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Receptor
PDB id Resolution Class Description Source Keywords
1CSS 1.7 Å EC: 4.1.3.7 ALPHA-FLUORO ACID AND ALPHA-FLUORO AMIDE ANALOGS OF ACETYL-C INHIBITORS OF OF CITRATE SYNTHASE: EFFECT OF PKA MATCHING OA FFINITY AND HYDROGEN BOND LENGTH GALLUS GALLUS OXO-ACID-LYASE
Ref.: ALPHA-FLUORO ACID AND ALPHA-FLUORO AMIDE ANALOGS OF ACETYL-COA AS INHIBITORS OF CITRATE SYNTHASE: EFFEC MATCHING ON BINDING AFFINITY AND HYDROGEN BOND LENG BIOCHEMISTRY V. 34 15459 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FCX A:700;
Valid;
none;
Ki = 0.8 uM
811.496 C23 H37 F 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: FCX; Similar ligands found: 180
No: Ligand ECFP6 Tc MDL keys Tc
1 FCX 1 1
2 FAM 0.931624 0.988636
3 COA 0.857143 0.94382
4 0T1 0.857143 0.94382
5 DCA 0.855932 0.922222
6 CAO 0.85124 0.913043
7 SCO 0.844262 0.965909
8 CMX 0.844262 0.965909
9 ETB 0.840336 0.89011
10 AMX 0.836066 0.954545
11 30N 0.836066 0.865979
12 COS 0.836066 0.923077
13 MCD 0.832 0.944444
14 ACO 0.822581 0.913043
15 OXK 0.81746 0.944444
16 COK 0.81746 0.923077
17 HAX 0.816 0.923077
18 CMC 0.811024 0.944444
19 FYN 0.809524 0.94382
20 3KK 0.809524 0.923077
21 MCA 0.806202 0.934066
22 SCD 0.804688 0.965909
23 SOP 0.80315 0.923077
24 CA6 0.80315 0.84
25 2CP 0.8 0.934066
26 MLC 0.79845 0.944444
27 A1S 0.79845 0.923077
28 CO6 0.796875 0.923077
29 NMX 0.796875 0.875
30 1VU 0.796875 0.913043
31 2KQ 0.793893 0.923913
32 CAJ 0.790698 0.944444
33 2MC 0.790698 0.884211
34 SCA 0.78626 0.944444
35 BCO 0.784615 0.923077
36 1HE 0.784615 0.903226
37 IVC 0.784615 0.933333
38 3HC 0.784615 0.933333
39 GRA 0.781955 0.944444
40 HGG 0.780303 0.944444
41 COF 0.780303 0.966667
42 3CP 0.780303 0.944444
43 CAA 0.778626 0.933333
44 COO 0.778626 0.923077
45 YE1 0.778626 0.933333
46 MC4 0.772727 0.875
47 COW 0.766917 0.913043
48 1GZ 0.766917 0.913043
49 IRC 0.766917 0.933333
50 CA8 0.766917 0.84
51 BYC 0.766917 0.923077
52 TGC 0.762963 0.934066
53 BCA 0.761194 0.913043
54 4CA 0.761194 0.913043
55 FAQ 0.761194 0.923077
56 1CZ 0.757353 0.934066
57 S0N 0.757353 0.944444
58 CIC 0.757353 0.944444
59 HXC 0.755556 0.903226
60 0ET 0.746377 0.903226
61 2NE 0.744526 0.903226
62 CO8 0.744526 0.903226
63 1CV 0.741007 0.944444
64 MYA 0.73913 0.903226
65 DCC 0.73913 0.903226
66 ST9 0.73913 0.903226
67 UCC 0.73913 0.903226
68 MFK 0.73913 0.903226
69 0FQ 0.73913 0.923077
70 5F9 0.73913 0.903226
71 4CO 0.73913 0.913043
72 HDC 0.735714 0.903226
73 01A 0.733813 0.924731
74 MRS 0.730496 0.903226
75 MRR 0.730496 0.903226
76 CS8 0.728571 0.893617
77 WCA 0.728571 0.903226
78 NHM 0.723404 0.903226
79 4KX 0.723404 0.893617
80 UOQ 0.723404 0.903226
81 NHW 0.723404 0.903226
82 HFQ 0.71831 0.903226
83 DAK 0.713287 0.893617
84 YNC 0.713287 0.913043
85 8Z2 0.708333 0.893617
86 NHQ 0.69863 0.933333
87 01K 0.695946 0.923077
88 COD 0.692913 0.932584
89 COT 0.691275 0.923077
90 F8G 0.691275 0.885417
91 1HA 0.689189 0.903226
92 CA3 0.682119 0.923077
93 93P 0.677419 0.934066
94 CCQ 0.671329 0.884211
95 7L1 0.666667 0.913043
96 CA5 0.660256 0.924731
97 93M 0.65625 0.934066
98 UCA 0.656051 0.903226
99 CO7 0.640845 0.923077
100 OXT 0.615385 0.865979
101 5TW 0.598837 0.865979
102 4BN 0.598837 0.865979
103 PAP 0.577586 0.784091
104 BSJ 0.575581 0.913979
105 JBT 0.573034 0.867347
106 HMG 0.562092 0.912088
107 PLM COA 0.554839 0.87234
108 COA PLM 0.554839 0.87234
109 A3P 0.525862 0.772727
110 PPS 0.52459 0.71134
111 ASP ASP ASP ILE CMC NH2 0.52071 0.902174
112 0WD 0.503497 0.763441
113 ACE SER ASP ALY THR NH2 COA 0.478261 0.902174
114 RFC 0.475904 0.903226
115 SFC 0.475904 0.903226
116 191 0.474684 0.821782
117 PTJ 0.473684 0.863636
118 3AM 0.461538 0.761364
119 A22 0.450382 0.786517
120 PUA 0.447368 0.793478
121 A2D 0.446281 0.775281
122 PAJ 0.443609 0.875
123 3OD 0.441176 0.818182
124 ATR 0.440945 0.772727
125 AGS 0.440945 0.76087
126 SAP 0.440945 0.76087
127 F2R 0.436242 0.857143
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.806818
130 48N 0.430556 0.802198
131 BA3 0.427419 0.775281
132 OAD 0.426471 0.818182
133 NA7 0.426471 0.829545
134 HEJ 0.425197 0.795455
135 ATP 0.425197 0.795455
136 AP5 0.424 0.775281
137 B4P 0.424 0.775281
138 2A5 0.421875 0.818182
139 AR6 0.421875 0.795455
140 5FA 0.421875 0.795455
141 APR 0.421875 0.795455
142 AQP 0.421875 0.795455
143 YLB 0.421769 0.898876
144 YLP 0.42069 0.877778
145 AN2 0.420635 0.786517
146 TXA 0.42029 0.808989
147 M33 0.417323 0.786517
148 ATF 0.416667 0.829545
149 9X8 0.416058 0.78022
150 ACP 0.414062 0.797753
151 SRP 0.413534 0.829545
152 ANP 0.412214 0.777778
153 ACQ 0.412214 0.797753
154 ADQ 0.411765 0.797753
155 BIS 0.410072 0.852273
156 AT4 0.409449 0.769231
157 APU 0.409396 0.76087
158 5AL 0.409091 0.806818
159 AHX 0.408759 0.802198
160 7D3 0.408 0.766667
161 NJP 0.407895 0.78022
162 AD9 0.407692 0.777778
163 25L 0.407143 0.786517
164 CA0 0.40625 0.797753
165 7D4 0.40625 0.766667
166 A A A 0.405797 0.786517
167 OMR 0.405405 0.846154
168 A2P 0.404762 0.761364
169 8QN 0.404412 0.806818
170 NDP 0.403974 0.763441
171 6YZ 0.402985 0.797753
172 WAQ 0.402878 0.852273
173 AMO 0.40146 0.829545
174 ATP A A A 0.401408 0.744444
175 FYA 0.4 0.786517
176 1ZZ 0.4 0.835165
177 PAX 0.4 0.768421
178 ME8 0.4 0.815217
179 NB8 0.4 0.802198
180 AFH 0.4 0.833333
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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