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: 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 : 3OYZ; 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: 3oyz.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OYZ; Ligand: ACO; Similar sites found: 138
This union binding pocket(no: 2) in the query (biounit: 3oyz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F2U M77 0.003175 0.43592 1.49254
2 1ZK4 NAP 0.0002787 0.4299 1.59363
3 1ZK4 AC0 0.0002787 0.4299 1.59363
4 1E8G FAD 0.0002214 0.44018 1.61663
5 1E8G FCR 0.0002235 0.43891 1.61663
6 4AF0 IMP 0.0003589 0.40608 1.61663
7 1F8F NAD 0.0004368 0.40931 2.15633
8 1LTH NAD 0.0006623 0.40257 2.19436
9 3OIG NAD 0.0001959 0.42247 2.25564
10 2QIA U20 0.000651 0.40321 2.29008
11 2C9O ADP 0.001118 0.40697 2.30947
12 1ZFJ IMP 0.004479 0.4014 2.30947
13 1P4C FMN 0.0005059 0.41548 2.36842
14 4MOB COA 0.0001717 0.40449 2.40964
15 2P2V CSF 0.000347 0.40842 2.43056
16 3IU9 T07 0.0006256 0.40748 2.43056
17 2BLE 5GP 0.00002186 0.44927 2.45232
18 4G1V FAD 0.001077 0.4198 2.50627
19 1GSA GSH 0.0000204 0.43245 2.53165
20 1GSA ADP 0.00004186 0.43132 2.53165
21 3O9P MHI 0.0008405 0.40843 2.54042
22 1LGT BP3 0.004988 0.40835 2.6936
23 3K37 BCZ 0.0003128 0.42711 2.77078
24 1KY8 NAP 0.0002066 0.43994 2.77136
25 1EDO NAP 0.00007823 0.44032 2.86885
26 1I2B USQ 0.000381 0.4438 2.9703
27 1I2B NAD 0.000381 0.4438 2.9703
28 1I2B UPG 0.000381 0.4438 2.9703
29 4OYA 1VE 0.000195 0.44408 3.00231
30 1TV5 FMN 0.0002066 0.40604 3.00231
31 2PP3 LGT 0.001753 0.40511 3.01508
32 2RDT 2RD 0.00006186 0.44167 3.10078
33 2RDT FMN 0.00007586 0.43039 3.10078
34 1VQ2 DDN 0.001045 0.40354 3.10881
35 1MXI SAH 0.002585 0.4182 3.125
36 1VKO NAD 0.0007849 0.4114 3.23326
37 1D09 PAL 0.005371 0.40253 3.26797
38 1DXY NAD 0.003323 0.40341 3.3033
39 4N02 FNR 0.0002222 0.41561 3.36134
40 1KW6 BPY 0.001356 0.40033 3.42466
41 2A0W DIH 0.00001999 0.42036 3.46021
42 2YYJ 4HP 0.0002867 0.43082 3.4642
43 2YYJ FAD 0.0002867 0.43082 3.4642
44 1RP0 AHZ 0.000595 0.41488 3.52113
45 1EXB NDP 0.0001808 0.43129 3.61446
46 1KGQ NPI 0.00171 0.40451 3.64964
47 3EAU PDN 0.0002492 0.43134 3.66972
48 3EAU NDP 0.0002492 0.43134 3.66972
49 4G87 UD1 0.00002612 0.43514 3.69515
50 1T26 NAI 0.00009966 0.45072 3.72671
51 1T26 GBD 0.00009966 0.45072 3.72671
52 3K9W ADE 0.001541 0.41507 3.74332
53 3K9W 4PS 0.001541 0.41507 3.74332
54 2P8B NSK 0.0007891 0.42841 3.79404
55 3MB5 SAM 0.0004196 0.40617 3.92157
56 1AL8 DHP 0.00005854 0.44071 3.9261
57 1AL8 FMN 0.00004334 0.43307 3.9261
58 1Q3Q ANP 0.0002706 0.41683 3.9261
59 3DGB MUC 0.001112 0.40836 3.9267
60 4A8H PUW 0.00001216 0.41909 3.94366
61 1LDM NAD 0.0008169 0.40806 3.95137
62 4CMF PXG 0.0007002 0.4001 4.03727
63 2R0N TGC 0.0000421 0.47414 4.06091
64 2R0N FAD 0.0006807 0.41967 4.06091
65 1GR0 NAD 0.0001686 0.4336 4.08719
66 4B63 ORN 0.002761 0.41954 4.15704
67 4B63 NAP 0.002908 0.41954 4.15704
68 4B63 FAD 0.002761 0.41954 4.15704
69 3UXL CFI 0.002615 0.40554 4.17755
70 1Z34 2FD 0.000728 0.40055 4.25532
71 1D7O TCL 0.0006701 0.41987 4.3771
72 1D7O NAD 0.0006701 0.41987 4.3771
73 4OE4 NAD 0.00003128 0.4085 4.38799
74 1PEA ACM 0.005425 0.46032 4.41558
75 1JQ5 NAD 0.002516 0.41935 4.59459
76 1X1T NAD 0.001079 0.40875 4.61538
77 1V5F TPP 0.0009894 0.43687 4.61894
78 1V5F FAD 0.0009894 0.43687 4.61894
79 1PJ6 FOL 0.00006899 0.42096 4.61894
80 2BJK NAD 0.00003445 0.43839 4.84988
81 1HV9 UD1 0.00006127 0.42349 4.84988
82 4KCF AKM 0.0005182 0.40367 4.84988
83 4KCF FMN 0.0001985 0.40159 4.84988
84 3HB5 E2B 0.002046 0.40464 4.89297
85 3FPZ AHZ 0.0003217 0.42806 4.90798
86 1K97 CIR 0.00006638 0.44968 5.08083
87 1K97 ASP 0.00006638 0.44968 5.08083
88 1G6O ADP 0.0006826 0.40394 5.15152
89 1HDR NAD 0.0003463 0.40748 5.32787
90 1JA9 NDP 0.001684 0.40182 5.47445
91 2GN4 UD1 0.0004154 0.45569 5.52326
92 2GN4 NDP 0.00241 0.42887 5.52326
93 1N6B DMZ 0.0001891 0.40213 5.54273
94 3E8N VRA 0.0003776 0.40027 5.57185
95 4A3R CIT 0.0001178 0.40396 5.5814
96 4NVP 7CH 0.00009789 0.40643 5.74163
97 1UNB PN1 0.00001573 0.44106 5.78778
98 1UNB AKG 0.000334 0.40223 5.78778
99 1OTH PAO 0.00005848 0.40526 5.919
100 2IMP NAI 0.0003808 0.4259 6.00462
101 1ME8 RVP 0.0004358 0.42416 6.00462
102 4L80 1VU 0.000000003763 0.64109 6.03448
103 2PR5 FMN 0.0003072 0.45229 6.06061
104 1M5B BN1 0.0004799 0.40988 6.08365
105 3ZZS TRP 0.00003279 0.41815 6.15385
106 1MVN PCO 0.0004646 0.40986 6.2201
107 2BNF UTP 0.0002298 0.40122 6.22407
108 4IAE 1DX 0.0002178 0.41345 6.34921
109 1V7R CIT 0.04106 0.42734 6.45161
110 1BDB NAD 0.001745 0.40268 6.4982
111 1SAY PYR 0.002559 0.41636 6.6482
112 4KQL 1SG 0.0005148 0.41225 6.69746
113 4GQB 0XU 0.0005271 0.40529 6.92841
114 4Q0P 0MK 0.0001336 0.44685 7.69231
115 3I3X U22 0.0004373 0.41307 7.72201
116 2XD9 XD9 0.003517 0.41688 7.78443
117 3RO7 TDR 0.0008312 0.42323 7.92453
118 2GJ3 FAD 0.00002269 0.41256 8.33333
119 3WSJ MK1 0.0001627 0.41537 8.62069
120 2NLI LAC 0.0002525 0.41219 8.96739
121 2NLI FMN 0.0002525 0.41219 8.96739
122 2RHW C0E 0.0004999 0.41261 9.18728
123 2FH5 GTP 0.0003959 0.40081 9.18919
124 4IVG ANP 0.00003503 0.43559 9.23787
125 3V91 UPG 0.00008233 0.42337 9.27835
126 2BGM NAJ 0.0005652 0.4079 10.0719
127 1W6P NDG GAL 0.01706 0.42161 11.9403
128 4A91 GLU 0.008209 0.42771 12.0805
129 3D2M COA 0.0001637 0.44642 12.4711
130 4TMK T5A 0.0007925 0.42975 12.6761
131 1DRV A3D 0.0004472 0.4035 13.1868
132 4DA6 GA2 0.0007004 0.40363 15.0198
133 4JTA NAP 0.0001954 0.43031 16.2162
134 1NVV GNP 0.000136 0.42337 18.0723
135 1RSD PSB 0.01296 0.40515 20.6612
136 2WPU KYT 0.001848 0.40678 24.5283
137 4L9Z COA 0.0000000006279 0.70053 28.0236
138 4L9Z OXL 0.000000001414 0.68324 28.0236
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