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Receptor
PDB id Resolution Class Description Source Keywords
1WWZ 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PH1933 FROM PYROCOCCUS HORIKOSHII OT3 PYROCOCCUS HORIKOSHII STRUCTURAL GENOMICS PYROCOCCUS HORIKOSHII OT3 RIKEN STRUCTGENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF PH1933 FROM PYROCOCCUS HORIKOS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WWZ 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PH1933 FROM PYROCOCCUS HORIKOSHII OT3 PYROCOCCUS HORIKOSHII STRUCTURAL GENOMICS PYROCOCCUS HORIKOSHII OT3 RIKEN STRUCTGENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF PH1933 FROM PYROCOCCUS HORIKOS TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1WWZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1WWZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1WWZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WWZ; Ligand: ACO; Similar sites found with APoc: 196
This union binding pocket(no: 1) in the query (biounit: 1wwz.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4KOT CE3 None
2 1GXU 2HP None
3 1G8S MET None
4 1NU4 MLA None
5 1ZHS NAG NAG BMA MAN MAN None
6 3BER AMP None
7 2W58 ADP 1.25786
8 2ZW5 COA 1.88679
9 2WSA MYA 2.51572
10 2WSA 646 2.51572
11 2NCD ADP 2.51572
12 3BIY 01K 2.51572
13 3IUY AMP 2.51572
14 5JH2 A2P 2.51572
15 2ZPA ACO 3.14465
16 4H6U ACO 3.14465
17 5U32 GDP 3.14465
18 4DE3 DN8 3.14465
19 2X7I CIT 3.14465
20 1UWK URO 3.14465
21 1UWK NAD 3.14465
22 4IEE AGS 3.14465
23 1Z0A GDP 3.14465
24 1BO4 COA 3.77358
25 3RC3 ANP 3.77358
26 1IZC PYR 3.77358
27 3LN9 FLC 4.31655
28 2B4B COA 4.40252
29 5H86 BCO 4.40252
30 2B4D COA 4.40252
31 1CM0 COA 4.40252
32 4NSQ COA 4.40252
33 2YNE YNE 4.40252
34 2YNE NHW 4.40252
35 1G6H ADP 4.40252
36 1JJ7 ADP 4.40252
37 3NHB ADP 4.40252
38 2YNC YNC 4.40252
39 5ZXD ATP 4.40252
40 4KFU ACP 4.40252
41 4QM7 GTP 4.40252
42 5E5U MLI 4.40252
43 3QDK QDK 4.40252
44 2IS6 ADP 4.40252
45 1N71 COA 5.03145
46 4U00 ADP 5.03145
47 4WZ6 ATP 5.03145
48 4R2I ANP 5.03145
49 2WHX ADP 5.03145
50 1OXV ANP 5.03145
51 1RRC ADP 5.66038
52 3H4S ADP 5.66038
53 4FRZ ADP 5.66038
54 1XX6 ADP 5.66038
55 6BYF CIT 5.66038
56 5FJJ MAN 5.66038
57 3MBI HSX 5.66038
58 5FVJ ACO 6.28931
59 2Q4V ACO 6.28931
60 2FT0 ACO 6.28931
61 1YQT ADP 6.28931
62 2XT3 ADP 6.28931
63 3B5J 12D 6.28931
64 4YMU ATP 6.28931
65 2CDN ADP 6.28931
66 3EC1 GDP 6.28931
67 5EJ2 NAD 6.28931
68 2GDJ ANP 6.28931
69 5BQ5 ADP BEF 6.28931
70 2OFW ADX 6.28931
71 4CVN ADP 6.56934
72 2VVG ADP 6.91824
73 3COB ADP 6.91824
74 4LOC OXM 6.91824
75 3NIP 16D 6.91824
76 1T5C ADP 7.54717
77 5TSH ADP 7.54717
78 1LVG ADP 7.54717
79 4PX9 ADP 7.54717
80 5TSH ANP 7.54717
81 3R7F CP 7.54717
82 1YRB GDP 7.54717
83 1B0U ATP 7.63359
84 3A4M ADP 7.69231
85 2KIN ADP 8
86 1M4I PAP 8.1761
87 1M4I KAN 8.1761
88 1M4I COA 8.1761
89 3W5J GDP 8.1761
90 5L3S G 8.1761
91 2IYL GDP 8.1761
92 4CJX 9L9 8.1761
93 3BPX SAL 8.78378
94 6G96 ACO 8.80503
95 1S7N COA 8.80503
96 1GOJ ADP 8.80503
97 3DC4 ADP 8.80503
98 5LX9 OLB 8.80503
99 4BQS ADP 8.80503
100 1BG2 ADP 8.92308
101 2JEV NHQ 9.43396
102 4UWJ 7L5 9.43396
103 4UWJ MYA 9.43396
104 2DPY ADP 9.43396
105 4AG5 ADP 9.43396
106 4K30 NLG 9.43396
107 4RI1 ACO 10.0629
108 2D2F ADP 10.0629
109 5W8E SXZ 10.0629
110 5W8E ADE 10.0629
111 4NZ6 DGL 10.0629
112 3MD0 GDP 10.0629
113 4B5P ACO 10.6918
114 4M6T SAM 10.6918
115 3TK1 GDP 10.6918
116 2HT6 GDP 10.6918
117 2CJW GDP 10.6918
118 2OG2 MLI 11.3208
119 3B9Q MLI 11.3208
120 5LB3 ADP 11.3208
121 5H4S RAM 11.3208
122 1XP8 AGS 11.3208
123 5YV5 ADP 11.9497
124 1JI0 ATP 11.9497
125 2ZR9 DTP 11.9497
126 1F9V ADP 12.5786
127 5CK5 GDP 12.5786
128 5TCI MLI 12.5786
129 3K9U ACO 13.2075
130 3P4X ADP 13.2075
131 2ZFI ADP 13.2075
132 4PSW COA 13.8365
133 1BOB ACO 13.8365
134 4AVB ACO 13.8365
135 2Y65 ADP 13.8365
136 1IID NHM 13.8365
137 1KY3 GDP 13.8365
138 1GHE ACO 14.4654
139 6EDV COA 14.4654
140 3ZIA ADP 14.4654
141 1V8K ANP 14.4654
142 3TO7 COA 15.0943
143 2V7Q ADP 15.0943
144 6BA2 7KM 15.7233
145 3D2M COA 16.3522
146 5GK9 ACO 16.3522
147 4NBU NAI 16.3522
148 5JPH COA 16.6667
149 5HGZ ACO 16.8724
150 3ZJ0 ACO 16.9811
151 1QSM ACO 17.1053
152 2CNT COA 18.239
153 2WPW ACO 18.239
154 2WPX ACO 18.239
155 4XPL ACO 18.239
156 4C2X NHW 18.8679
157 5MU6 MYA 18.8679
158 5MU6 KFK 18.8679
159 2AWN ADP 18.8679
160 5GVR LMR 18.8679
161 4AG9 COA 18.8679
162 1QSR ACO 20.1258
163 1Q2D COA 20.1258
164 1QSN COA 20.1258
165 1PUA COA 20.1258
166 3WR7 COA 20.1258
167 1Q2C COA 20.1258
168 4QC6 30N 20.7547
169 4U9W COA 20.7547
170 4CRZ ACO 21.8978
171 5LS7 ACO 21.8978
172 4UA3 COA 22.6415
173 5KF9 ACO 22.6415
174 1I1D COA 22.6415
175 2VBQ BSJ 22.6415
176 1I1D 16G 22.6415
177 5KF9 COA 22.6415
178 5KF9 NAG 22.6415
179 4D0N GDP 23.2704
180 2JDC CAO 23.2877
181 4KVX ACO 24.359
182 3F8K COA 24.5283
183 1IYK MYA 25.1572
184 5HH0 COA 25.7862
185 5YGE ACO 26.4151
186 5YGE GLU 26.4151
187 1TIQ COA 27.673
188 4R57 ACO 29.5597
189 1KUV CA5 31.4465
190 1CJW COT 31.4465
191 4R3L COA 32.0755
192 1V0C ACO 32.7044
193 1V0C KNC 32.7044
194 3TE4 ACO 33.3333
195 1P0H COA 35.2201
196 1P0H ACO 35.2201
Pocket No.: 2; Query (leader) PDB : 1WWZ; Ligand: ACO; Similar sites found with APoc: 71
This union binding pocket(no: 2) in the query (biounit: 1wwz.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7A PHE None
2 5WXH ALA ARG THR M3L GLN THR ALA None
3 3KPE TM3 None
4 1U3G ADP None
5 1N8V BDD None
6 2NUN ADP 1.25786
7 1OYJ GSH 2.51572
8 4URN NOV 2.51572
9 6CS8 F9Y 2.51572
10 3N75 G4P 2.51572
11 2BHW NEX 3.14465
12 1HK8 DGT 3.14465
13 1JGS SAL 3.62319
14 2HHP FLC 3.77358
15 5EY0 GTP 4.37956
16 3TDC 0EU 4.40252
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.40252
18 5W6Y TRP 4.40252
19 2GN2 C5P 4.40252
20 1ZED PNP 4.40252
21 1ZBQ NAD 4.40252
22 1JJV ATP 4.40252
23 1PFK ADP 5.03145
24 2IXE ATP 5.03145
25 2B99 RDL 5.12821
26 6BMS POV 5.66038
27 1M2Z BOG 5.66038
28 3PMA SCR 5.66038
29 3R4S SLB 5.66038
30 3HYW DCQ 5.66038
31 3N7S 3N7 6.25
32 3PQC GDP 6.28931
33 4A59 AMP 6.28931
34 5JIL 6KL 6.28931
35 5Y6N ADP 6.28931
36 5CQG 55C 6.28931
37 1R6N 434 6.63507
38 4OGQ 7PH 6.91824
39 4JZ8 CIT 6.91824
40 3Q3H UDP 6.91824
41 2BES RES 6.91824
42 3HQP FDP 7.54717
43 2GWH PCI 7.54717
44 3VPD CIT 7.54717
45 1U0J ADP 7.54717
46 5W7B MYR 7.54717
47 1TV5 N8E 8.1761
48 4LFL TG6 8.1761
49 3TL1 JRO 8.80503
50 5U83 ZN8 8.80503
51 2D5X L35 8.90411
52 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.0629
53 1HBK COA 10.1124
54 4I67 G G G RPC 10.3448
55 5LKT BCO 10.6918
56 1FP2 SAH 10.6918
57 1E4I NFG 11.9497
58 1H5R THM 11.9497
59 4ARE FLC 12.5786
60 1NF8 BOG 13.2075
61 3EYK EYK 13.8365
62 4PPU TYR 14.4654
63 5H2U 1N1 15.0943
64 4OKD GLC GLC GLC 15.0943
65 5LWY OLB 15.8879
66 1W6F ISZ 17.6101
67 3TBK ANP 18.239
68 1RL4 BL5 18.617
69 1G16 GDP 20.1258
70 1ZEI CRS 20.7547
71 1RE0 GDP 22.6415
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