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 1256 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 1068 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 922 families.
1 1WWZ - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
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 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
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 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WWZ; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1wwz.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WWZ; Ligand: ACO; Similar sites found: 146
This union binding pocket(no: 2) in the query (biounit: 1wwz.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.00006229 0.55351 None
2 4KOT CE3 0.0000001423 0.50838 None
3 1I7A PHE 0.006938 0.46097 None
4 1G8S MET 0.00497 0.45114 None
5 1NU4 MLA 0.01933 0.42312 None
6 5WXH ALA ARG THR M3L GLN THR ALA 0.007712 0.41461 None
7 2W58 ADP 0.003876 0.46345 1.25786
8 2NUN ADP 0.01555 0.41899 1.25786
9 2ZW5 COA 0.000001839 0.50548 1.88679
10 2WSA MYA 0.00009895 0.51051 2.51572
11 2WSA 646 0.00009895 0.51051 2.51572
12 4URN NOV 0.005537 0.44712 2.51572
13 2NCD ADP 0.01043 0.43572 2.51572
14 3BIY 01K 0.001359 0.40379 2.51572
15 4H6U ACO 0.0000002022 0.60198 3.14465
16 2ZPA ACO 0.000000009882 0.58062 3.14465
17 2X7I CIT 0.0083 0.42859 3.14465
18 4IEE AGS 0.03195 0.40277 3.14465
19 1JGS SAL 0.0003039 0.47847 3.62319
20 1BO4 COA 0.00000181 0.61186 3.77358
21 2HHP FLC 0.0001778 0.51003 3.77358
22 3RC3 ANP 0.0114 0.42596 3.77358
23 3LN9 FLC 0.01219 0.43861 4.31655
24 2B4B COA 0.000000004476 0.68163 4.40252
25 1CM0 COA 0.0000001949 0.64159 4.40252
26 4NSQ COA 0.0000001373 0.63181 4.40252
27 5H86 BCO 0.000000005675 0.62503 4.40252
28 3TDC 0EU 0.0001319 0.58987 4.40252
29 2B4D COA 0.000000005924 0.57004 4.40252
30 2YNE YNE 0.0001672 0.50112 4.40252
31 2YNE NHW 0.0001672 0.50112 4.40252
32 2YNC YNC 0.00002255 0.49814 4.40252
33 1G6H ADP 0.001849 0.48217 4.40252
34 1JJ7 ADP 0.002074 0.47802 4.40252
35 3NHB ADP 0.006222 0.44799 4.40252
36 2GN2 C5P 0.01048 0.44482 4.40252
37 5E5U MLI 0.02183 0.41841 4.40252
38 4QM7 GTP 0.01517 0.41542 4.40252
39 1JJV ATP 0.03836 0.40433 4.40252
40 1N71 COA 0.0000001649 0.61291 5.03145
41 4WZ6 ATP 0.006464 0.44711 5.03145
42 2WHX ADP 0.006968 0.44337 5.03145
43 1M2Z BOG 0.02482 0.44123 5.66038
44 3MBI HSX 0.02113 0.4121 5.66038
45 5FJJ MAN 0.02865 0.40916 5.66038
46 3PMA SCR 0.03385 0.40689 5.66038
47 3R4S SLB 0.03684 0.40104 5.66038
48 3N7S 3N7 0.00613 0.45481 6.25
49 2Q4V ACO 0.00000000009044 0.71025 6.28931
50 5FVJ ACO 0.000000000269 0.68357 6.28931
51 2FT0 ACO 0.0000006519 0.60851 6.28931
52 1YQT ADP 0.004399 0.45445 6.28931
53 2XT3 ADP 0.007981 0.4422 6.28931
54 3B5J 12D 0.00863 0.43694 6.28931
55 3PQC GDP 0.02708 0.41059 6.28931
56 2GDJ ANP 0.02589 0.40368 6.28931
57 3Q3H UDP 0.03883 0.40222 6.91824
58 2BES RES 0.02423 0.40149 6.91824
59 1T5C ADP 0.007938 0.44435 7.54717
60 1U0J ADP 0.03078 0.40361 7.54717
61 3A4M ADP 0.02612 0.41143 7.69231
62 1M4I PAP 0.000003568 0.5316 8.1761
63 1M4I COA 0.000003568 0.5316 8.1761
64 1M4I KAN 0.000003568 0.46905 8.1761
65 1TV5 N8E 0.01852 0.41937 8.1761
66 3W5J GDP 0.02243 0.41907 8.1761
67 2IYL GDP 0.02284 0.40644 8.1761
68 4LFL TG6 0.02777 0.40213 8.1761
69 1S7N COA 0.0000008043 0.58272 8.80503
70 3DC4 ADP 0.01216 0.42905 8.80503
71 3TL1 JRO 0.01706 0.42126 8.80503
72 4BQS ADP 0.03281 0.40614 8.80503
73 4UWJ MYA 0.000189 0.48732 9.43396
74 4UWJ 7L5 0.000189 0.48732 9.43396
75 2DPY ADP 0.007058 0.44155 9.43396
76 4AG5 ADP 0.01454 0.42756 9.43396
77 4K30 NLG 0.01986 0.41776 9.43396
78 2JEV NHQ 0.0000004943 0.40303 9.43396
79 4RI1 ACO 0.00000001979 0.5514 10.0629
80 2D2F ADP 0.0002657 0.52441 10.0629
81 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.001119 0.49395 10.0629
82 5W8E ADE 0.0006985 0.43484 10.0629
83 5W8E SXZ 0.0008071 0.43373 10.0629
84 4NZ6 DGL 0.03372 0.40781 10.0629
85 4I67 G G G RPC 0.008213 0.42882 10.3448
86 4B5P ACO 0.0000001124 0.5692 10.6918
87 4M6T SAM 0.02626 0.41546 10.6918
88 3TK1 GDP 0.0245 0.41291 10.6918
89 2OG2 MLI 0.0008801 0.48753 11.3208
90 3B9Q MLI 0.00296 0.45934 11.3208
91 1XP8 AGS 0.03242 0.40244 11.3208
92 1JI0 ATP 0.006694 0.44277 11.9497
93 1E4I NFG 0.04177 0.40884 11.9497
94 1NF8 BOG 0.003067 0.47359 13.2075
95 3K9U ACO 0.00000004876 0.44544 13.2075
96 2ZFI ADP 0.02327 0.40603 13.2075
97 1BOB ACO 0.000000005704 0.65292 13.8365
98 4AVB ACO 0.0000003341 0.57368 13.8365
99 3EYK EYK 0.002526 0.49213 13.8365
100 1IID NHM 0.00009858 0.478 13.8365
101 4PSW COA 0.0000005996 0.47752 13.8365
102 1GHE ACO 0.000000006487 0.59615 14.4654
103 4PPU TYR 0.02074 0.41676 14.4654
104 1V8K ANP 0.01765 0.4121 14.4654
105 3TO7 COA 0.0000001125 0.5929 15.0943
106 4OKD GLC GLC GLC 0.03581 0.41104 15.0943
107 5GK9 ACO 0.0000002921 0.55314 16.3522
108 3D2M COA 0.0000005256 0.54071 16.3522
109 5JPH COA 0.00000003868 0.54203 16.6667
110 5HGZ ACO 0.00000000006452 0.67429 16.8724
111 3ZJ0 ACO 0.0000000002941 0.65139 16.9811
112 1QSM ACO 0.000000007155 0.63449 17.1053
113 2CNT COA 0.000000000006165 0.70195 18.239
114 2WPW ACO 0.00000006685 0.65471 18.239
115 4XPL ACO 0.0000001201 0.63447 18.239
116 2WPX ACO 0.00000004884 0.52621 18.239
117 3TBK ANP 0.01965 0.41801 18.239
118 1RL4 BL5 0.01119 0.41161 18.617
119 4AG9 COA 0.000001819 0.61175 18.8679
120 4C2X NHW 0.00002058 0.50548 18.8679
121 2AWN ADP 0.001051 0.49377 18.8679
122 4C2Z MYA 0.00002152 0.43266 18.8679
123 1QSR ACO 0.000000003962 0.65196 20.1258
124 1Q2D COA 0.0000003142 0.61538 20.1258
125 1PUA COA 0.0000002553 0.61186 20.1258
126 1QSN COA 0.0000004343 0.60153 20.1258
127 1Q2C COA 0.00000902 0.47484 20.1258
128 4QC6 30N 0.000000733 0.57164 20.7547
129 4U9W COA 0.0002253 0.4635 20.7547
130 1I1D COA 0.00000001115 0.64087 22.6415
131 4UA3 COA 0.0000000008862 0.5997 22.6415
132 1I1D 16G 0.0000001487 0.54717 22.6415
133 2VBQ BSJ 0.0000005483 0.508 22.6415
134 2JDC CAO 0.00001621 0.49189 23.2877
135 4KVX ACO 0.00000000001941 0.70262 24.359
136 3F8K COA 0.00000009233 0.60286 24.5283
137 1IYK MYA 0.00002069 0.46886 25.1572
138 1TIQ COA 0.000000002329 0.5449 27.673
139 1KUV CA5 0.00000001315 0.5827 31.4465
140 1CJW COT 0.0000001167 0.57444 31.4465
141 4R3L COA 0.0001936 0.46492 32.0755
142 3TE4 ACO 0.000003744 0.54176 33.3333
143 2VEZ ACO 0.0000009228 0.53186 34.5912
144 2VEZ G6P 0.0000006648 0.52968 34.5912
145 1P0H ACO 0.000000003902 0.68789 35.2201
146 1P0H COA 0.000000003646 0.68789 35.2201
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