-->
Receptor
PDB id Resolution Class Description Source Keywords
3OYZ 1.95 Å EC: 2.3.3.9 HALOFERAX VOLCANII MALATE SYNTHASE PYRUVATE/ACETYL-COA TERNA HALOFERAX VOLCANII TIM BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF A HALOPHILIC ARCHAEAL MALATE FROM HALOFERAX VOLCANII AND COMPARISONS WITH ISOFOR G. BMC STRUCT.BIOL. V. 11 23 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:434;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
CL A:701;
A:702;
A:704;
A:705;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
K A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
MG A:500;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:800;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
PYR A:435;
Invalid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OYZ 1.95 Å EC: 2.3.3.9 HALOFERAX VOLCANII MALATE SYNTHASE PYRUVATE/ACETYL-COA TERNA HALOFERAX VOLCANII TIM BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF A HALOPHILIC ARCHAEAL MALATE FROM HALOFERAX VOLCANII AND COMPARISONS WITH ISOFOR G. BMC STRUCT.BIOL. V. 11 23 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3OYZ - 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 5 families.
1 3OYZ - 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 4 families.
1 3OYZ - 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 : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: 64
This union binding pocket(no: 2) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 1DNP MHF 1.38568
3 1VRP ADP 1.83727
4 5LY1 PPI 1.83727
5 5M90 JIF 1.84758
6 1PNF NDG NAG 1.91083
7 1QMG DMV 2.77136
8 5TSU CYS 2.8436
9 4DD8 BAT 2.88462
10 4Z1D PEP 2.89855
11 5E4R 40E 3.00231
12 4DS0 A2G GAL NAG FUC 3.06748
13 3HQ9 OXL 3.18841
14 5KJW 53C 3.27869
15 4RF7 ARG 3.4642
16 2R2N PMP 3.52941
17 4UBS DIF 3.56234
18 1A8U BEZ 3.61011
19 1A8S PPI 3.663
20 5VKM GAL SIA 3.7037
21 4XDZ 40E 3.79009
22 2F7A BEZ 3.87931
23 3R4S SLB 3.9261
24 5NBP BGC BGC BGC 4.04412
25 4B1M FRU FRU 4.32432
26 4K30 NLG 4.375
27 1YP1 LYS ASN LEU 4.45545
28 6FOF LAT 4.59184
29 4C2C ALA ALA ALA 4.84988
30 3VSV XYS 4.84988
31 3QH2 3NM 4.97738
32 3FYP PEP 5
33 1GT4 UNA 5.03145
34 1YQC GLV 5.29412
35 5OKT 9XK 5.73248
36 4OKD GLC GLC GLC 5.77367
37 4L80 1VU 6.03448
38 2VCN ISZ 6.13027
39 5OPM DTP 6.23557
40 1SWG BTN 6.25
41 3ZGJ RMN 6.469
42 3OF1 CMP 6.50407
43 2BVE PH5 6.72269
44 1Y7P RIP 6.72646
45 4U8P UDP 7.15935
46 5WHU SIA GAL 7.38255
47 3HCH RSM 7.53425
48 5VXC COA 8
49 2J5B TYE 8.33333
50 5TVM PUT 8.61539
51 1Z6K OAA 8.87372
52 3UYW TAU 8.8785
53 4LED XXR 9.70149
54 3ZW2 NAG GAL FUC 10.3448
55 1SGJ OAA 10.5634
56 6EWZ APC 11.3924
57 1W6P NDG GAL 11.9403
58 2A5F NAD 12
59 3GM5 CIT 13.8365
60 4OIT MAN 15.0442
61 1KJ1 MAN 17.4312
62 1I7A PHE 18.9189
63 4L9Z OXL 28.0236
64 4L9Z COA 28.0236
Pocket No.: 3; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3OYZ; Ligand: ACO; 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: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: 8
This union binding pocket(no: 7) in the query (biounit: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5L2R MLA 2.98013
2 1GQ2 OXL 3.00231
3 3NV3 GAL NAG MAN 4.34783
4 2GJ5 VD3 4.93827
5 5NFB 8VT 5.11364
6 1PVC ILE SER GLU VAL 7.35294
7 2YMZ LAT 12.3077
8 1SLT NDG GAL 18.6567
Pocket No.: 8; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback