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Receptor
PDB id Resolution Class Description Source Keywords
1AJ8 1.9 Å EC: 4.1.3.7 CITRATE SYNTHASE FROM PYROCOCCUS FURIOSUS PYROCOCCUS FURIOSUS HYPERTHERMOSTABLE LYASE
Ref.: THE CRYSTAL STRUCTURE OF CITRATE SYNTHASE FROM THE HYPERTHERMOPHILIC ARCHAEON PYROCOCCUS FURIOSUS AT 1.9 A RESOLUTION,. BIOCHEMISTRY V. 36 9983 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1000;
B:2000;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
COA A:3000;
B:4000;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AJ8 1.9 Å EC: 4.1.3.7 CITRATE SYNTHASE FROM PYROCOCCUS FURIOSUS PYROCOCCUS FURIOSUS HYPERTHERMOSTABLE LYASE
Ref.: THE CRYSTAL STRUCTURE OF CITRATE SYNTHASE FROM THE HYPERTHERMOPHILIC ARCHAEON PYROCOCCUS FURIOSUS AT 1.9 A RESOLUTION,. BIOCHEMISTRY V. 36 9983 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1AJ8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1AJ8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IXE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1A59 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1AJ8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
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: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AJ8; Ligand: CIT; Similar sites found with APoc: 54
This union binding pocket(no: 1) in the query (biounit: 1aj8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6CEP OXM 1.79641
2 6AP6 TLF 1.85874
3 1RM0 NAI 1.88679
4 1GPE FAD 1.88679
5 5K8B PDG 1.88679
6 2GBB CIT 1.92308
7 2FHK MFN 2.02703
8 4YAG NAI 2.07612
9 2RGO FAD 2.42588
10 3FQ8 PMP 2.69542
11 3VC1 GST 2.69542
12 1ON3 MCA 2.69542
13 1ECM TSA 2.75229
14 4XDY NAI 2.95858
15 3RDE OYP 2.96496
16 1Q3Q ANP 3.2345
17 2CUL FAD 3.44828
18 4UOX PLP PUT 3.50404
19 6IIU A8X 3.50404
20 4UOX PUT 3.50404
21 4Y9J FAD 3.77358
22 6AP8 BNY 4.46097
23 6HH6 A3R 4.58221
24 3WLE NAD 4.98534
25 5G3U ITW 5.12129
26 5G3U FDA 5.12129
27 3QDL FMN 5.2381
28 4EUE NAI 5.39084
29 2P0D I3P 5.42636
30 1H5T DAU 5.46075
31 1H5R G1P 5.46075
32 5ME4 HP4 5.47445
33 5TED SKM 5.75221
34 2NX1 RP5 5.99251
35 1W2D 4IP 6.03774
36 1W2D ADP 6.03774
37 3AYI HCI 6.19946
38 2JAJ D20 6.22837
39 2FLI DX5 6.36364
40 4ZCC FAD 6.54762
41 4O1Z MXM 6.73854
42 5WRE 7TL 7.09677
43 5H68 AGS 7.64706
44 5F2T PLM 8.44156
45 5WHU SIA GAL GLC 8.72483
46 4ZVV GN0 8.73494
47 4ZVV NAD 8.73494
48 1WUR 8DG 9.09091
49 3Q9T FAY 9.43396
50 3ZG6 APR 9.45946
51 5YFT RI2 9.7035
52 4O4F ATP 10.4839
53 4O4F IHP 10.4839
54 3LN0 52B 14.0162
Pocket No.: 2; Query (leader) PDB : 1AJ8; Ligand: COA; Similar sites found with APoc: 78
This union binding pocket(no: 2) in the query (biounit: 1aj8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3LRE ADP 1.40845
2 5ZI2 ADP 1.44928
3 5ZI2 NAD 1.44928
4 6F5W KG1 1.62602
5 1GOJ ADP 1.69014
6 4I42 1HA 1.75439
7 5H4S RAM 1.76056
8 1LDM NAD 1.82371
9 2VVG ADP 2
10 4CSD MFU 2.20588
11 4XDA RIB 2.26537
12 3BP1 GUN 2.41379
13 2HJR APR 2.43902
14 4JB1 NAP 2.64706
15 4JB1 FAD 2.64706
16 4PLG OXM 2.69461
17 4PLG NAI 2.69461
18 5NUE NAD 2.71084
19 4TL6 ANP 2.7668
20 1UKG MMA 2.77778
21 1Q8O MAN MMA 2.77778
22 2PHT MAN MAN MAN 2.77778
23 1Q8S MAN MMA 2.77778
24 1Q8Q MAN MMA 2.77778
25 2PHR MAN MAN 2.77778
26 2PHF MAN MAN 2.77778
27 2PHW MAN MAN 2.77778
28 1Q8P MAN MMA 2.77778
29 2PHX MAN MAN MAN MAN 2.77778
30 1Q8V MAN MAN MAN 2.77778
31 1T26 NAI 2.79503
32 1T26 GBD 2.79503
33 1HYH NAD 2.91262
34 5H2U 1N1 2.99625
35 4PLT OXM 3.02115
36 4PLT NAI 3.02115
37 1MJT ITU 3.17003
38 4Z24 FAD 3.50404
39 5KKA 6V0 3.52564
40 2ZX2 RAM 3.58974
41 5EOB 5QQ 3.76176
42 4B5W PYR 3.90625
43 3UYW TAU 4.20561
44 3DRW AMP 4.31267
45 2JBH 5GP 4.44444
46 1I1E DM2 4.85175
47 1NXJ GLV 4.91803
48 3KCC CMP 5
49 4USI AKG 5.19481
50 3SJK LYS PRO VAL LEU ARG THR ALA 5.26316
51 2GMH FAD 5.39084
52 1VL0 NAI 5.47945
53 3ZW0 FUC 5.74713
54 1SOW NAD 6.09756
55 3LF0 ATP 6.14035
56 4Y4V DAL 6.19469
57 5W75 SUC 6.19946
58 4RUS NAG 6.30252
59 4CQK PIO 6.38298
60 5EYK 5U5 6.52174
61 6F7X MFU 6.66667
62 2FAV APR 6.66667
63 2BS5 BGC GAL FUC 6.66667
64 2D24 XYS XYS 7.54717
65 1FQK ALF 8.16327
66 2F6U CIT 8.54701
67 4ZVV NAD 8.73494
68 4ZVV GN0 8.73494
69 5VJN IR8 10.6952
70 1GV0 NAD 11.6129
71 2CXG GLC GLC 11.8598
72 5M3E APR 12.1212
73 1UXG NAD 12.945
74 1UXG FUM 12.945
75 5IXB LGA 14.8148
76 3GPO APR 25
77 3CTR MGP 27.7228
78 1FQJ ALF 35.7143
Pocket No.: 3; Query (leader) PDB : 1AJ8; Ligand: COA; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 1aj8.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 2AWN ADP 2.42588
3 2PHX MAN MAN 2.77778
4 2GND MAN MMA 2.77778
5 2PHU MAN MAN MAN BMA MAN 2.77778
6 2GNB MAN 2.77778
7 2AUY NAG MAN MMA 2.77778
8 3VZS CAA 3.11284
9 3VZS NAP 3.11284
10 2A92 NAI 3.11526
11 1PZG A3D 3.50404
12 3FSY SCA 4.51807
13 2X1L MET 4.58221
14 1LDN NAD 4.74684
15 3G5N PB2 5.66038
16 1GUZ NAD 5.80645
17 3EFS BTN 6.43777
18 1J6W MET 7.42857
19 3UG4 AHR 7.81671
20 4YEE 4CQ 11.1111
21 2XOC ADP 14.5594
Pocket No.: 4; Query (leader) PDB : 1AJ8; Ligand: CIT; Similar sites found with APoc: 17
This union binding pocket(no: 4) in the query (biounit: 1aj8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQ3 AAT 2.02703
2 5KTQ DCP 3.50404
3 5TUF FAD 4.04313
4 3OTI TYD 4.31267
5 4ZY1 4U5 4.31267
6 1M5W DXP 4.93827
7 4XDZ NDP 4.95627
8 1MGP PLM 5.11182
9 5TWB FAD 5.81395
10 2NX1 PEP 5.99251
11 1BC5 SAH 6.3197
12 2IVD FAD 7.27763
13 1LSZ NDG NAG NAG NAG 7.48299
14 2GJ3 FAD 8.33333
15 3A06 NDP 8.62534
16 5CSD ACD 9.43396
17 6FS0 E4W 18.8679
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