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Receptor
PDB id Resolution Class Description Source Keywords
3W6X 2.3 Å EC: 2.3.1.- YEAST N-ACETYLTRANSFERASE MPR1 IN COMPLEX WITH CHOP SACCHAROMYCES CEREVISIAE DETOXIFICATION OF L-AZETIDINE-2-CARBOXYLATE ANTIOXIDANT ENZTRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE YEAST N-ACETYLTRANSFERASE MPR1 INVOLVED IN OXIDATIVE STRE TOLERANCE VIA PROLINE METABOLISM PROC.NATL.ACAD.SCI.USA V. 110 11821 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL H:302;
E:302;
D:302;
G:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
P6G L:301;
J:301;
C:302;
F:302;
G:301;
E:301;
B:302;
A:302;
K:301;
H:301;
I:301;
D:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
HZP A:301;
C:301;
B:301;
F:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
131.13 C5 H9 N O3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W6X 2.3 Å EC: 2.3.1.- YEAST N-ACETYLTRANSFERASE MPR1 IN COMPLEX WITH CHOP SACCHAROMYCES CEREVISIAE DETOXIFICATION OF L-AZETIDINE-2-CARBOXYLATE ANTIOXIDANT ENZTRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE YEAST N-ACETYLTRANSFERASE MPR1 INVOLVED IN OXIDATIVE STRE TOLERANCE VIA PROLINE METABOLISM PROC.NATL.ACAD.SCI.USA V. 110 11821 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HZP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HZP 1 1
2 HYP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found with APoc: 187
This union binding pocket(no: 1) in the query (biounit: 3w6x.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1PNO NAP None
2 1C1D PHE 0.873362
3 5TZO 7V7 1.59574
4 1L1Q 9DA 1.6129
5 1YKJ FAD 1.74672
6 1ZB6 GST 1.74672
7 1ZB6 DIN 1.74672
8 2ZE7 AMP 1.74672
9 2ZE7 DST 1.74672
10 1L3I SAH 2.08333
11 1T90 NAD 2.18341
12 5TUK FAD 2.18341
13 4P8K FAD 2.18341
14 4P8K 38C 2.18341
15 1SVK ALF GDP 2.18341
16 3VRY B43 2.18341
17 5U8U FAD 2.62009
18 3AB1 FAD 2.62009
19 5TS5 FAD 2.62009
20 5BUK FAD 2.62009
21 3L9W AMP 2.62009
22 1PI5 SM2 2.62009
23 2Q3O FMN 2.62009
24 4PO2 ASN ARG LEU LEU LEU THR GLY 2.62009
25 4IQY AR6 2.62009
26 5B3A 0JO 2.62009
27 6DF7 G9V 2.99401
28 1J2J GTP 3.01205
29 1O3Y GTP 3.01205
30 3AXB FAD 3.05677
31 3AXB PRO 3.05677
32 6GNF ADP 3.05677
33 3RHJ NAP 3.05677
34 2GOU FMN 3.05677
35 5EOW FAD 3.05677
36 1HSK FAD 3.05677
37 4D04 FAD 3.05677
38 4D04 NAP 3.05677
39 3JU6 ARG 3.05677
40 2IID FAD 3.05677
41 2IID PHE 3.05677
42 3VCY UD1 3.05677
43 3G5D 1N1 3.05677
44 2JB2 FAD 3.05677
45 2JB2 PHE 3.05677
46 1NM5 NAD 3.05677
47 1NM5 NAP 3.05677
48 3NJ4 AFX 3.05677
49 4R5Z PMP 3.05677
50 2OOR TXP 3.05677
51 1O5R FR9 3.05677
52 5VN0 NAI 3.05677
53 1P7L PPK 3.05677
54 1P7L SAM 3.05677
55 3LL5 IPE 3.05677
56 3LL5 ADP 3.05677
57 1P7L ANP 3.05677
58 5VN0 FAD 3.05677
59 1YP4 ADP 3.49345
60 1N62 MCN 3.49345
61 5YLT SFG 3.49345
62 4AP3 FAD 3.49345
63 4AP3 NAP 3.49345
64 3KLJ FAD 3.49345
65 3NKS FAD 3.49345
66 5AHS FAD 3.49345
67 1P4A PCP 3.49345
68 3NRZ FAD 3.49345
69 1IYK MYA 3.49345
70 2J59 GTP 3.57143
71 2QA1 FAD 3.93013
72 1RYI FAD 3.93013
73 4RJK TPP 3.93013
74 5GSN FAD 3.93013
75 2NXW TPP 3.93013
76 2RDT FMN 3.93013
77 2RDT 2RD 3.93013
78 4DJA DLZ 4.36681
79 4DJA FAD 4.36681
80 5Y72 DST 4.36681
81 4KXV TDP DX5 4.36681
82 4IV9 FAD 4.36681
83 3HRD MCN 4.36681
84 4Z87 5GP 4.36681
85 6F3M ADN 4.36681
86 2DM6 NAP 4.36681
87 3HRD FAD 4.36681
88 3ZLB ANP 4.36681
89 4O0L NDP 4.72727
90 5K8S CMP 4.72973
91 3IU9 T07 4.80349
92 4YKG NAD 4.80349
93 5BSR COA 4.80349
94 2RGO FAD 4.80349
95 5L13 6ZE 4.80349
96 4AUT FAD 4.80349
97 1TQ4 GDP 4.80349
98 3E5P PPI 4.80349
99 3BGD SAH 4.80349
100 3BGD PM6 4.80349
101 5MGZ SAH 4.80349
102 2A9K GDP 4.81283
103 1UPF URF 4.91071
104 5IUW NAD 5.24017
105 5IUW IAC 5.24017
106 1NLU IVA PHI TYB 5.24017
107 3X0V FAD 5.24017
108 1QX4 FAD 5.24017
109 4CMI M4V 5.24017
110 6FCH PRP 5.61798
111 3KIF GDL 5.66038
112 2BRY FAD 5.67686
113 3C1M ANP 5.67686
114 6B5G NAD 5.67686
115 6B5G CQY 5.67686
116 4HA9 NDP 5.67686
117 5XWC 8GL 5.67686
118 5XWC 2IT 5.67686
119 5XWC NAP 5.67686
120 1ZPD DPX 5.67686
121 5IKB KAI 5.67686
122 2V5X V5X 6.11354
123 5TTJ FAD 6.11354
124 4HSU FAD 6.11354
125 4FWE FAD 6.11354
126 1QK3 5GP 6.11354
127 4GUS FAD 6.11354
128 4GUT FAD 6.11354
129 5FM0 WAQ 6.11354
130 6APV 3L4 6.48148
131 5N1Z 8GQ 6.50407
132 5T67 SAH 6.55022
133 5T67 JHZ 6.55022
134 4D42 NAP 6.55022
135 4D42 W0I 6.55022
136 3LZW FAD 6.55022
137 2C6Q NDP 6.55022
138 5X68 FAD 6.55022
139 3ML1 MGD 6.9869
140 2WET FAD 6.9869
141 5AHM IMP 6.9869
142 1QB7 ADE 6.9869
143 5XNC MTA 7.00809
144 5CSS G3P 7.07965
145 5UQW GDP 7.40741
146 6FHO FAD 7.42358
147 1KBI PYR 7.42358
148 1KBI FMN 7.42358
149 1SNY NAP 7.42358
150 4TXI FAD 7.42358
151 3OZ2 FAD 7.42358
152 1KBJ FMN 7.42358
153 4P86 5GP 7.65027
154 1YEJ PNF 7.65766
155 1T0I FMN 7.8534
156 4J56 FAD 7.86026
157 1OZH HE3 7.86026
158 3NDJ SAH 7.86026
159 3NDJ JHZ 7.86026
160 5G5G MCN 7.86026
161 1R4A GNP 7.87879
162 1LQY BB2 8.15217
163 5YEC ATP 8.40336
164 3WXB NDP 8.60215
165 5WS9 AMP 8.73362
166 1REO FAD 8.73362
167 4K4D HFQ 8.75912
168 2BS3 CIT 9.17031
169 3OA2 NAD 9.17031
170 5KMS FAD 9.60699
171 5KMS NAD 9.60699
172 1UPT GTP 10
173 1D4O NAP 10.3261
174 1A8R GTP 10.4072
175 4BV6 FAD 10.4803
176 2H1H AFH 10.917
177 2ZB3 NDP 10.917
178 1EDO NAP 10.917
179 5KBZ 3B2 10.917
180 2XVF FAD 10.917
181 2BO4 FLC 11.3537
182 4O9S 2RY 12.093
183 1XCL SAH 12.6638
184 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 12.8492
185 6GAS FAD 13.5371
186 4GU5 FAD 15.7205
187 2YG3 FAD 26.6376
Pocket No.: 2; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 3w6x.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4C25 13P None
2 1BW9 PPY 0.873362
3 4NTC FAD 1.74672
4 1WPY BTN 1.74672
5 1LDN NAD 1.74672
6 4I8P NAD 2.18341
7 3W2E NAD 2.62009
8 3W2E FAD 2.62009
9 4WW8 VD9 2.62009
10 2RL1 UD1 2.62009
11 1QO8 FAD 3.05677
12 2RAB FAD 3.05677
13 6AMI TRP 3.05677
14 2BII MTV 3.05677
15 2HJR APR 3.49345
16 1ST0 GTG 3.93013
17 4RJK TDL 3.93013
18 3SWG EPZ 3.93013
19 1PN0 FAD 4.80349
20 1PN0 IPH 4.80349
21 4RPL FAD 5.24017
22 4RPL 3UC 5.24017
23 4X7Y SAH 5.24017
24 4M38 SAH 5.67686
25 4M37 SAH 5.67686
26 5DHU 5A8 6.11354
27 3GF4 FAD 6.55022
28 3GF4 UPG 6.55022
29 4MO2 FDA 6.55022
30 4MO2 FAD 6.55022
31 3D04 SAK 6.91824
32 1I8T FAD 6.9869
33 1Q9I FAD 6.9869
34 1Q9I TEO 6.9869
35 4D57 ARG AMP 6.9869
36 5O96 SAM 6.9869
37 5UAO FAD 6.9869
38 1PVN MZP 6.9869
39 1LJ8 NAD 6.9869
40 1TB3 FMN 6.9869
41 3RMK BML 6.9869
42 1M2W NAD 6.9869
43 5JCA FAD 7.42358
44 1E5Q NDP 7.42358
45 3AD8 NAD 8.37438
46 2VL1 GLY GLY 8.73362
47 6HT0 GQ8 9.03226
48 2GSD NAD 9.17031
49 5WXK TYD 10
50 4NV7 COA 10.0437
51 5TSU CYS 10.917
52 1X1R GDP 11.236
53 1UXG NAD 11.3269
54 1UXG FUM 11.3269
55 1O94 ADP 13.1004
56 1GTE FAD 17.9039
57 4ZKD GDP 21.8341
Pocket No.: 3; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found with APoc: 54
This union binding pocket(no: 3) in the query (biounit: 3w6x.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3F5O UOC COA None
2 4YFY 1YJ 0.787402
3 4J36 1HR 1.74672
4 4J36 FAD 1.74672
5 5YB7 FAD 2.18341
6 1N1D C2G 2.32558
7 3L9W GSH 2.62009
8 4JAL SAH 2.99401
9 3AR5 TM1 3.05677
10 1F8G NAD 3.05677
11 4B7X NAP 3.05677
12 3DOE GTP 3.125
13 5AHS COA 3.49345
14 4X9M FAD 3.49345
15 6FE1 V14 3.49345
16 3HB5 E2B 3.49345
17 2VNI A2P 3.49345
18 2VNI FAD 3.49345
19 1D1T NAD 3.49345
20 1MH1 GNP 3.76344
21 6HOY TSN 3.93013
22 5K8P 6R8 3.93013
23 2CDU FAD 3.93013
24 3LXD FAD 3.93013
25 3SJU NDP 3.94265
26 4MZQ 1VU 4.16667
27 1TDF NAP 4.36681
28 3RFV 15L 4.36681
29 3CIP ATP 4.6875
30 4UTG ANP 4.80349
31 4Y9J FAD 4.80349
32 2FR1 NDP 5.24017
33 2Y6Q FAD 5.24017
34 4AFH L0B 5.24017
35 4PXD 1AL 5.24017
36 2CYE COA 5.26316
37 4OIV XX9 5.30973
38 5JIC ADP 5.67686
39 2PT9 2MH 6.11354
40 3RC1 NAP 6.11354
41 3RC1 TLO 6.11354
42 3WR7 COA 6.47059
43 1CZA GLC 6.55022
44 5CMK GLU 6.9869
45 4A2A ATP 6.9869
46 4R74 F6P 6.9869
47 2Q46 NAP 7.86026
48 4U0O MTA 9.60699
49 1R6D NAD 10.0437
50 3O8M GLC 11.7904
51 3O8M BGC 11.7904
52 1QPG MAP 11.7904
53 2J8R MSL 12.7907
54 2YJ0 420 17.3913
Pocket No.: 4; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 3w6x.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1C1X HFA 0.873362
2 4PLG NAI 0.873362
3 4PLG OXM 0.873362
4 2P4Y C03 3.05677
5 5BRT FAD 3.93013
6 5T2U NAP 3.93013
7 2YY8 SAM 4.47761
8 3E1T FAD 4.80349
9 1ZMT RNO 6.11354
10 1DJL NAP 8.69565
11 4XT8 NAP 15.2838
12 4G4S LDZ 20.7547
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