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Receptor
PDB id Resolution Class Description Source Keywords
1CSR 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
FAM A:700;
Valid;
none;
Ki = 42 nM
810.511 C23 H38 F 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: FAM; Similar ligands found: 181
No: Ligand ECFP6 Tc MDL keys Tc
1 FAM 1 1
2 FCX 0.931624 0.988636
3 COA 0.857143 0.954545
4 0T1 0.857143 0.954545
5 DCA 0.855932 0.932584
6 ETB 0.840336 0.9
7 AMX 0.836066 0.965517
8 COS 0.836066 0.933333
9 CAO 0.836066 0.923077
10 30N 0.836066 0.875
11 SCO 0.829268 0.954545
12 CMX 0.829268 0.954545
13 ACO 0.822581 0.923077
14 MCD 0.81746 0.933333
15 SOP 0.81746 0.933333
16 HAX 0.816 0.933333
17 FYN 0.809524 0.954545
18 3KK 0.809524 0.933333
19 CA6 0.80315 0.848485
20 OXK 0.80315 0.933333
21 COK 0.80315 0.933333
22 2CP 0.8 0.923077
23 A1S 0.79845 0.933333
24 CO6 0.796875 0.933333
25 CMC 0.796875 0.933333
26 1VU 0.796875 0.923077
27 NMX 0.796875 0.884211
28 MCA 0.792308 0.923077
29 CAJ 0.790698 0.933333
30 2MC 0.790698 0.893617
31 SCD 0.790698 0.954545
32 IVC 0.784615 0.94382
33 MLC 0.784615 0.933333
34 3HC 0.784615 0.94382
35 BCO 0.784615 0.933333
36 1HE 0.784615 0.913043
37 COF 0.780303 0.977528
38 COO 0.778626 0.933333
39 CAA 0.778626 0.94382
40 YE1 0.778626 0.94382
41 BCA 0.774436 0.923077
42 SCA 0.772727 0.933333
43 MC4 0.772727 0.884211
44 GRA 0.768657 0.933333
45 1GZ 0.766917 0.923077
46 CA8 0.766917 0.848485
47 HGG 0.766917 0.933333
48 3CP 0.766917 0.933333
49 BYC 0.766917 0.933333
50 IRC 0.766917 0.94382
51 COW 0.766917 0.923077
52 2KQ 0.766917 0.913043
53 FAQ 0.761194 0.933333
54 4CA 0.761194 0.923077
55 HXC 0.755556 0.913043
56 4CO 0.751825 0.923077
57 TGC 0.75 0.923077
58 01A 0.746377 0.934783
59 0ET 0.746377 0.913043
60 CIC 0.744526 0.933333
61 1CZ 0.744526 0.923077
62 CO8 0.744526 0.913043
63 2NE 0.744526 0.913043
64 S0N 0.744526 0.933333
65 DCC 0.73913 0.913043
66 MYA 0.73913 0.913043
67 5F9 0.73913 0.913043
68 ST9 0.73913 0.913043
69 MFK 0.73913 0.913043
70 0FQ 0.73913 0.933333
71 UCC 0.73913 0.913043
72 HDC 0.735714 0.913043
73 MRR 0.730496 0.913043
74 MRS 0.730496 0.913043
75 CS8 0.728571 0.903226
76 1CV 0.728571 0.933333
77 WCA 0.728571 0.913043
78 NHM 0.723404 0.913043
79 UOQ 0.723404 0.913043
80 4KX 0.723404 0.903226
81 NHW 0.723404 0.913043
82 8Z2 0.72028 0.903226
83 HFQ 0.71831 0.913043
84 YNC 0.713287 0.923077
85 DAK 0.713287 0.903226
86 01K 0.707483 0.933333
87 NHQ 0.69863 0.94382
88 CCQ 0.695035 0.893617
89 COD 0.692913 0.943182
90 F8G 0.691275 0.875
91 1HA 0.689189 0.913043
92 COT 0.68 0.933333
93 CA3 0.671053 0.933333
94 93P 0.666667 0.923077
95 7L1 0.666667 0.923077
96 UCA 0.656051 0.913043
97 CA5 0.649682 0.934783
98 93M 0.645963 0.923077
99 CO7 0.640845 0.933333
100 OXT 0.615385 0.875
101 4BN 0.598837 0.875
102 5TW 0.598837 0.875
103 BSJ 0.584795 0.903226
104 HMG 0.582781 0.901099
105 PAP 0.577586 0.793103
106 JBT 0.573034 0.857143
107 COA PLM 0.564935 0.88172
108 PLM COA 0.564935 0.88172
109 ASP ASP ASP ILE CMC NH2 0.529762 0.891304
110 A3P 0.525862 0.781609
111 PPS 0.52459 0.71875
112 0WD 0.503497 0.771739
113 ACE SER ASP ALY THR NH2 COA 0.486339 0.891304
114 RFC 0.475904 0.913043
115 SFC 0.475904 0.913043
116 191 0.474684 0.83
117 PTJ 0.473684 0.852273
118 3AM 0.461538 0.770115
119 PUA 0.456954 0.802198
120 A22 0.450382 0.795455
121 A2D 0.446281 0.784091
122 PAJ 0.443609 0.863636
123 3OD 0.441176 0.806818
124 AGS 0.440945 0.769231
125 ATR 0.440945 0.781609
126 SAP 0.440945 0.769231
127 ADP 0.435484 0.804598
128 A2R 0.431818 0.795455
129 BA3 0.427419 0.784091
130 F2R 0.426667 0.846154
131 OAD 0.426471 0.806818
132 NA7 0.426471 0.83908
133 ATP 0.425197 0.804598
134 HEJ 0.425197 0.804598
135 AP5 0.424 0.784091
136 B4P 0.424 0.784091
137 APR 0.421875 0.784091
138 5FA 0.421875 0.804598
139 2A5 0.421875 0.827586
140 AQP 0.421875 0.804598
141 AR6 0.421875 0.784091
142 YLB 0.421769 0.88764
143 YLP 0.42069 0.866667
144 48N 0.42069 0.791209
145 AN2 0.420635 0.795455
146 M33 0.417323 0.795455
147 NJP 0.417219 0.788889
148 ATF 0.416667 0.83908
149 A A A 0.416058 0.795455
150 9X8 0.416058 0.769231
151 SRP 0.413534 0.818182
152 ANP 0.412214 0.786517
153 ADQ 0.411765 0.786517
154 ATP A A A 0.411348 0.752809
155 TXA 0.410072 0.797753
156 BIS 0.410072 0.862069
157 AT4 0.409449 0.777778
158 APU 0.409396 0.769231
159 5AL 0.409091 0.795455
160 PAX 0.408805 0.776596
161 00A 0.408759 0.78022
162 7D3 0.408 0.775281
163 AD9 0.407692 0.786517
164 25L 0.407143 0.795455
165 CA0 0.40625 0.786517
166 7D4 0.40625 0.775281
167 OMR 0.405405 0.835165
168 A2P 0.404762 0.770115
169 8QN 0.404412 0.795455
170 NDP 0.403974 0.771739
171 ACP 0.403101 0.806818
172 A A 0.402878 0.764045
173 ACQ 0.401515 0.806818
174 FYA 0.4 0.795455
175 NB8 0.4 0.791209
176 1ZZ 0.4 0.824176
177 1DG 0.4 0.771739
178 DG1 0.4 0.771739
179 ME8 0.4 0.804348
180 AFH 0.4 0.822222
181 ARG AMP 0.4 0.815217
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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