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Receptor
PDB id Resolution Class Description Source Keywords
6CSC 2.25 Å EC: 4.1.3.7 CHICKEN CITRATE SYNTHASE COMPLEX WITH TRIFLUOROACETONYL-COA CITRATE GALLUS GALLUS OXO-ACID-LYASE TRICARBOXYLIC ACID CYCLE ALLOSTERIC ENZYME
Ref.: TRIFLUOROACETONYL COENZYME A, AN INHIBITOR OF CITRA SYNTHASE, BINDS IN A COMBINATION OF PRODUCTIVE AND NONPRODUCTIVE MODES TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:701;
B:701;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
COF A:700;
B:700;
Valid;
Valid;
none;
none;
submit data
877.569 C24 H37 F3 N7 O17 P3 S CC(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: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Ligand no: 2; Ligand: COF; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 COF 1 1
2 SOP 0.888889 0.955556
3 CMC 0.88189 0.955556
4 CAO 0.834646 0.923913
5 COS 0.834646 0.934066
6 A1S 0.825758 0.955556
7 ACO 0.821705 0.923913
8 4CO 0.817518 0.945055
9 0FQ 0.817518 0.955556
10 2CP 0.813433 0.945055
11 1HE 0.81203 0.934783
12 01A 0.811594 0.956522
13 FYN 0.80916 0.955056
14 3KK 0.80916 0.934066
15 3CP 0.807407 0.955556
16 30N 0.806202 0.876289
17 COK 0.80303 0.934066
18 OXK 0.80303 0.934066
19 4CA 0.801471 0.945055
20 SCA 0.8 0.934066
21 UOQ 0.8 0.934783
22 NHW 0.8 0.934783
23 NHM 0.8 0.934783
24 BCO 0.798507 0.934066
25 CIC 0.797101 0.955556
26 CO6 0.796992 0.934066
27 1VU 0.796992 0.923913
28 0T1 0.796875 0.933333
29 COA 0.796875 0.955056
30 DCA 0.795276 0.912088
31 HFQ 0.794326 0.934783
32 CAA 0.792593 0.944444
33 2MC 0.791045 0.894737
34 MC4 0.786765 0.885417
35 3HC 0.785185 0.944444
36 MLC 0.785185 0.934066
37 IVC 0.785185 0.944444
38 ETB 0.78125 0.880435
39 2KQ 0.781022 0.913979
40 FAM 0.780303 0.977528
41 FCX 0.780303 0.966667
42 MCA 0.779412 0.923913
43 COO 0.779412 0.934066
44 AMX 0.778626 0.94382
45 TGC 0.776978 0.945055
46 MCD 0.776119 0.913043
47 0ET 0.77305 0.934783
48 CMX 0.772727 0.933333
49 SCO 0.772727 0.933333
50 NHQ 0.772414 0.966292
51 HXC 0.769784 0.913979
52 GRA 0.769784 0.934066
53 IRC 0.768116 0.944444
54 BYC 0.768116 0.934066
55 1GZ 0.768116 0.923913
56 HGG 0.768116 0.934066
57 COW 0.768116 0.923913
58 CS8 0.767606 0.924731
59 SCD 0.764706 0.933333
60 FAQ 0.76259 0.934066
61 BCA 0.76259 0.923913
62 HAX 0.761194 0.913043
63 CO8 0.758865 0.913979
64 2NE 0.758865 0.913979
65 01K 0.756757 0.955556
66 5F9 0.753521 0.913979
67 MFK 0.753521 0.913979
68 MYA 0.753521 0.913979
69 UCC 0.753521 0.913979
70 DCC 0.753521 0.913979
71 ST9 0.753521 0.913979
72 COT 0.751678 0.955556
73 CA6 0.75 0.868687
74 1CZ 0.746479 0.923913
75 NMX 0.744526 0.865979
76 CAJ 0.73913 0.913043
77 WCA 0.731034 0.913979
78 1CV 0.731034 0.934066
79 YE1 0.728571 0.923077
80 YNC 0.727891 0.923913
81 HDC 0.726027 0.913979
82 4KX 0.726027 0.904255
83 MRR 0.721088 0.913979
84 MRS 0.721088 0.913979
85 CA8 0.71831 0.85
86 CA5 0.717949 0.956522
87 DAK 0.716216 0.924731
88 8Z2 0.711409 0.904255
89 S0N 0.710345 0.913043
90 CA3 0.707792 0.955556
91 1HA 0.69281 0.913979
92 93M 0.691358 0.945055
93 CCQ 0.687075 0.914894
94 F8G 0.683871 0.876289
95 93P 0.68125 0.945055
96 7L1 0.671429 0.923913
97 UCA 0.660494 0.913979
98 COD 0.647059 0.94382
99 CO7 0.646259 0.934066
100 OXT 0.62069 0.876289
101 ASP ASP ASP ILE CMC NH2 0.60241 0.913043
102 JBT 0.596685 0.858586
103 5TW 0.595506 0.876289
104 4BN 0.595506 0.876289
105 COA PLM 0.582278 0.882979
106 PLM COA 0.582278 0.882979
107 BSJ 0.581921 0.924731
108 HMG 0.579618 0.902174
109 ACE SER ASP ALY THR NH2 COA 0.543956 0.913043
110 PAP 0.536 0.775281
111 RFC 0.494118 0.913979
112 SFC 0.494118 0.913979
113 PPS 0.48855 0.721649
114 A3P 0.488 0.764045
115 191 0.484663 0.831683
116 0WD 0.473684 0.755319
117 PTJ 0.433566 0.833333
118 3AM 0.428571 0.752809
119 PUA 0.42236 0.784946
120 A22 0.421429 0.777778
121 PAJ 0.415493 0.844444
122 A2D 0.415385 0.766667
123 3OD 0.413793 0.788889
124 AGS 0.411765 0.771739
125 ATR 0.411765 0.764045
126 SAP 0.411765 0.771739
127 NA7 0.409722 0.820225
128 ADP 0.406015 0.786517
129 A2R 0.404255 0.777778
130 A A A 0.4 0.777778
131 OAD 0.4 0.788889
132 ATF 0.4 0.820225
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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