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Receptor
PDB id Resolution Class Description Source Keywords
2R5V 2.3 Å EC: 1.13.11.46 HYDROXYMANDELATE SYNTHASE CRYSTAL STRUCTURE AMYCOLATOPSIS ORIENTALIS DIOXYGENASE NON-HEME IRON VANCOMYCIN OXIDOREDUCTASE
Ref.: TWO ROADS DIVERGED: THE STRUCTURE OF HYDROXYMANDELA SYNTHASE FROM AMYCOLATOPSIS ORIENTALIS IN COMPLEX W 4-HYDROXYMANDELATE. BIOCHEMISTRY V. 47 2002 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:4113;
B:4114;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
HHH A:4114;
B:4116;
Valid;
Valid;
none;
none;
submit data
168.147 C8 H8 O4 c1cc(...
PO4 B:4115;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R5V 2.3 Å EC: 1.13.11.46 HYDROXYMANDELATE SYNTHASE CRYSTAL STRUCTURE AMYCOLATOPSIS ORIENTALIS DIOXYGENASE NON-HEME IRON VANCOMYCIN OXIDOREDUCTASE
Ref.: TWO ROADS DIVERGED: THE STRUCTURE OF HYDROXYMANDELA SYNTHASE FROM AMYCOLATOPSIS ORIENTALIS IN COMPLEX W 4-HYDROXYMANDELATE. BIOCHEMISTRY V. 47 2002 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
2 3ZGJ - RMN C8 H8 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HHH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HHH 1 1
2 RMN 0.5 0.789474
3 SMN 0.5 0.789474
4 AC6 0.411765 0.65
5 34H 0.4 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R5V; Ligand: HHH; Similar sites found with APoc: 257
This union binding pocket(no: 1) in the query (biounit: 2r5v.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3T2W BTN None
2 2NNQ T4B None
3 4AZP A9M None
4 3EW2 BTN None
5 4BJ8 BTN None
6 5HCA BGC 1.45985
7 6BYM HC3 1.47783
8 4Z28 BTN 1.49254
9 1ERB ETR 1.63934
10 5KD6 6C7 1.68067
11 5KD6 LBU 1.68067
12 1VA6 ADP 1.68067
13 1VA6 P2S 1.68067
14 5HSS 64Z 1.68067
15 5INJ 6C7 1.7284
16 2AQX ATP 1.7301
17 1N07 FMN 1.84049
18 1ZB6 GST 1.9544
19 1ZB6 DIN 1.9544
20 2YNE NHW 1.96078
21 2YNE YNE 1.96078
22 4QCK ASD 1.96078
23 4OYA 1VE 1.96078
24 5KBZ 3B2 1.96078
25 2ZYI STE 1.96078
26 1GQG DCD 2
27 4GN8 ASO 2.00669
28 5GLT BGC GAL NAG GAL 2.11268
29 4D4U FUC GAL 2.22222
30 4D52 GIV 2.22222
31 4D52 GXL 2.22222
32 1W6O LAT 2.23881
33 1GZW GAL BGC 2.23881
34 3OYW TDG 2.23881
35 1W6P NDG GAL 2.23881
36 1OLM VTQ 2.2409
37 5O5Y GLC 2.2409
38 4FHD 0TT 2.2409
39 4FHD EEM 2.2409
40 3O2K DST 2.2409
41 1O6U PLM 2.2409
42 1WUB OTP 2.24719
43 5EO8 TFU 2.2508
44 3PFG SAM 2.28137
45 3PFG TLO 2.28137
46 4EE7 PIS 2.30263
47 6C0T EE4 2.30548
48 6FA4 D1W 2.31214
49 4RW3 IPD 2.31788
50 2ZI8 SDT 2.33333
51 1H74 ILE 2.36486
52 5Y72 DST 2.38806
53 1KW6 BPY 2.39726
54 3U6W KIV 2.52101
55 2WSA MYA 2.52101
56 2WSA 646 2.52101
57 4RF7 ARG 2.52101
58 2IXB NAD 2.52101
59 4N02 FNR 2.52101
60 1T27 PCW 2.58303
61 3HPY MCT 2.589
62 2JDR L20 2.63158
63 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 2.63158
64 2C49 ADN 2.64901
65 2CM4 RCL 2.66667
66 2XK9 XK9 2.79503
67 1KTC NGA 2.80112
68 5MBC FMN 2.83286
69 4R57 ACO 2.84091
70 6APF CIT 2.84698
71 4OMJ 2TX 2.8777
72 3OTX AP5 2.88184
73 5JKG 6LF 2.89389
74 2A1L PCW 2.96296
75 3STD MQ0 3.0303
76 1SR9 KIV 3.08123
77 4YUS FMN 3.08123
78 3QP4 HL0 3.08123
79 5EOB 5QQ 3.1348
80 4EUU BX7 3.1348
81 4MNS 2AX 3.14465
82 2D6M LBT 3.14465
83 3E85 BSU 3.16456
84 2GVJ DGB 3.36134
85 4CLI 5P8 3.36134
86 3FW4 CAQ 3.37079
87 4WUP 3UF 3.46154
88 4GGZ BTN 3.47826
89 4N14 WR7 3.50318
90 4FC7 COA 3.61011
91 4FC7 NAP 3.61011
92 2OG7 SIN 3.64146
93 1ZHX HC3 3.64146
94 2YAB AMP 3.64146
95 2BYC FMN 3.64964
96 1LGT BP3 3.7037
97 4O9S 2RY 3.72093
98 1EWF PC1 3.72807
99 5T9C G3P 3.73134
100 1SLT NDG GAL 3.73134
101 1A78 TDG 3.73134
102 3M3R BCD 3.75427
103 2P7Q GG6 3.7594
104 1DZK PRZ 3.82166
105 5T7I LAT NAG GAL 3.87097
106 1WBI BTN 3.87597
107 1S9A BEZ 3.89105
108 2OVW CBI 3.92157
109 1XZ3 ICF 4.02299
110 2HZQ STR 4.02299
111 1OJK GLC BGC 4.20168
112 1OJJ GLC GAL 4.20168
113 3V4S ADP 4.20168
114 2GJ5 VD3 4.32099
115 2BOY BHO 4.33071
116 3BZ3 YAM 4.34783
117 5A5W GUO 4.34783
118 1JQ3 AAT 4.39189
119 2TPS TPS 4.40529
120 1N5S ADL 4.46429
121 1REQ DCA 4.48179
122 4I9B 1KA 4.48179
123 4LIT AKG 4.48179
124 6HDT BTN 4.51128
125 4BVM VCA 4.51128
126 4BVM PLM 4.51128
127 3AMN CBI 4.5283
128 3AMN CBK 4.5283
129 6MPT C30 4.54545
130 2XG5 EC2 4.62428
131 2XG5 EC5 4.62428
132 5TIV A3P 4.74308
133 3GFZ FMN 4.7619
134 5TZO 7V7 4.78723
135 6F5U CQN 4.84848
136 5UIU 8CG 4.95356
137 2IGA XX2 5.04202
138 2IGA XX3 5.04202
139 2IGA XXP 5.04202
140 2Q0D ATP 5.09915
141 1NKI PPF 5.18518
142 2QL9 CIT 5.20231
143 3B1Q NOS 5.21472
144 1OPB RET 5.22388
145 2FB3 GTP 5.29412
146 3RGA LSB 5.30035
147 1P0Z FLC 5.34351
148 4B1L FRU 5.45455
149 2WPU KYT 5.66038
150 4EKV BTN 5.66038
151 4R3U 3HC 5.6962
152 4R3U 3KK 5.6962
153 5GT9 NAP 5.70342
154 4Z1D PEP 5.7971
155 1I82 BGC BGC 5.82011
156 3N0Y APC 5.88235
157 2HFN FMN 5.88235
158 4YVN EBS 5.88235
159 2PNC CLU 5.88235
160 3MHA Z69 5.91133
161 5DG2 GAL GLC 5.92593
162 4K7O EKZ 5.95238
163 5T2Z 017 6.06061
164 5N87 N66 6.07029
165 2X34 UQ8 6.07735
166 4ZU4 4TG 6.08108
167 2X32 OTP 6.14525
168 1MH5 HAL 6.39269
169 1F3D TPM 6.39269
170 1MJJ HAL 6.39269
171 1IGJ DGX 6.44258
172 4RYV ZEA 6.45161
173 4Y24 TD2 6.49351
174 5BU3 4W9 6.52174
175 3RDO BTN 6.53595
176 1OIJ AKG 6.64452
177 1OIK AKG 6.64452
178 2RHQ GAX 6.72269
179 5LIA 6XN 6.72269
180 4XDA ADP 6.79612
181 4XDA RIB 6.79612
182 2YMZ LAT 6.92308
183 4WN5 MVC 6.95652
184 5VGS 9A7 7.00637
185 1OS7 AKG 7.06714
186 5DQ8 FLF 7.08333
187 2F01 BTN 7.08661
188 2F01 BTQ 7.08661
189 1WEI ADE 7.11111
190 1I06 TZL 7.22222
191 5OO5 UUA 7.25806
192 5UKL SIX 7.28291
193 2YKL NLD 7.40741
194 1VYF OLA 7.40741
195 1F1V DHY 7.43034
196 1QY1 PRZ 7.47126
197 3STK PLM 7.57576
198 2GQS ADP 7.59494
199 4KYK IMN 7.6087
200 4GQP B40 7.63052
201 1QIN GIP 7.65027
202 5Z46 8XL 7.76699
203 5TBM 79A 7.82609
204 3WG3 A2G GAL NAG FUC 7.86517
205 3G08 FEE 8.12325
206 3RUG DB6 8.12325
207 5FKP 6UL 8.12325
208 4IPH 1FJ 8.13008
209 5CJ3 52G 8.14815
210 5N0L ILE 8.1761
211 5Y80 IRE 8.30671
212 1NSZ GLC 8.35735
213 5K21 6QF 8.51064
214 1LFO OLA 8.59375
215 5DNU KKN 8.72727
216 5AE9 OKO 8.96359
217 6EZ6 C5Z 8.96359
218 3E8N ATP 8.96359
219 3E8N VRA 8.96359
220 4WO4 JLS 9
221 4N9I PCG 9.04762
222 1X0P FAD 9.09091
223 3E2M E2M 9.18919
224 1ODM ASV 9.36556
225 1Y0G 8PP 9.42408
226 2QZT PLM 9.90991
227 2YJ0 420 10.1449
228 3RWP ABQ 10.2894
229 1Y7P RIP 10.3139
230 4PSB GA3 10.3226
231 5W1E PHB 10.6443
232 2WL9 MBD 10.8197
233 2XIQ MLC 10.9244
234 4WOE ADP 10.9244
235 5FPX GLY SER SER HIS HIS HIS HIS HIS 11.5044
236 3A6T 8OG 11.6279
237 5UR1 YY9 11.8971
238 2I7C AAT 12.0141
239 2A4W BLM 12.3188
240 4JH6 FCN 13.0435
241 3MTX PGT 13.245
242 1QFT HSM 14.8571
243 1KGI T4A 14.9606
244 2YG2 S1P 15.1163
245 1I7A PHE 15.3153
246 1SWG BTN 15.625
247 2IYG FMN 16.129
248 1I7M PUT 16.4179
249 1YRX FMN 16.5289
250 3BRN SRO 17.1975
251 2IFB PLM 17.5573
252 5HA0 LTD 17.9487
253 4JNJ BTN 18.2609
254 5V3D FCN 23.4483
255 3GM5 CIT 27.044
256 1TFZ 869 38.9356
257 1SQI 869 45.3782
Pocket No.: 2; Query (leader) PDB : 2R5V; Ligand: HHH; Similar sites found with APoc: 67
This union binding pocket(no: 2) in the query (biounit: 2r5v.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2QX0 PH2 None
2 6EOZ 58K 1.62338
3 6EOZ AKG 1.62338
4 4TR9 38D 1.68067
5 5IXH OTP 1.86335
6 1XL8 152 1.96078
7 3WV6 GAL GLC 2.02703
8 3NNT DQA 2.17391
9 3PG7 PTY 2.34375
10 5EJL C2E 2.41935
11 3IGO ANP 2.52101
12 1V08 NTZ 2.52101
13 6FOF LAT 2.55102
14 4XV1 904 2.73973
15 4WNK 453 2.80112
16 6ADI 9UO 2.80112
17 5FXD H7Y 2.80112
18 5NFB 8VT 2.84091
19 5JSP DQY 2.98507
20 4WP9 ZDA 3.38983
21 3C2O NTM 3.40136
22 2E56 MYR 3.47222
23 6D6L FY4 3.52941
24 5TO8 7FM 3.64146
25 2AXR ABL 3.64146
26 5YJS SAL 3.64146
27 5A6B OAN 3.64146
28 1OGX EQU 3.81679
29 5H9Q TD2 3.87097
30 5FQK 6NT 4.08922
31 3NV3 GAL NAG MAN 4.34783
32 1XE7 GUN 4.4335
33 2GPT TLA 4.48179
34 5NLD LBT 5.03597
35 2OAZ I96 5.04202
36 1QZY TDE 5.04202
37 3QP6 HL6 5.04202
38 3WCA FPS 5.32213
39 4V24 GYR 5.32213
40 1S4M LUM 5.80205
41 3VC3 C6P 5.81395
42 1C1L GAL BGC 5.88235
43 2YAK OSV 5.96491
44 6C8X BVR 6.06061
45 2AG4 LP3 6.09756
46 2AG4 OLA 6.09756
47 2OVD DAO 6.59341
48 1K97 ASP 7.28291
49 1K97 CIR 7.28291
50 1FDQ HXA 7.63359
51 4ORR PE3 7.89474
52 3BY9 SIN 8.07692
53 3QUZ QUV 8.12325
54 6GNO XDI 8.14815
55 4X6F 3XU 8.57143
56 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 8.68347
57 3CXO 3LR 8.68347
58 3NZ1 3NY 8.81226
59 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 9
60 5WL1 D3D 9.09091
61 5WL1 CUY 9.09091
62 2BPM 529 9.43396
63 3QRC SCR 10.828
64 3I8T LBT 11.5854
65 4WVW SLT 11.8056
66 2Z77 HE7 12.9496
67 3VV1 GAL FUC 22.5
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