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Receptor
PDB id Resolution Class Description Source Keywords
3A16 1.6 Å EC: 4.99.1.5 CRYSTAL STRUCTURE OF ALDOXIME DEHYDRATASE (OXDRE) IN COMPLEX WITH PROPIONALDOXIME RHODOCOCCUS ERYTHROPOLIS BETA BARREL HEME PROTEIN LYASE
Ref.: X-RAY CRYSTAL STRUCTURE OF MICHAELIS COMPLEX OF ALDOXIME DEHYDRATASE J.BIOL.CHEM. V. 284 32089 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:354;
B:354;
C:354;
D:354;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MG B:356;
D:356;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
PXO A:355;
B:355;
C:355;
D:355;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
73.094 C3 H7 N O CCC=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A16 1.6 Å EC: 4.99.1.5 CRYSTAL STRUCTURE OF ALDOXIME DEHYDRATASE (OXDRE) IN COMPLEX WITH PROPIONALDOXIME RHODOCOCCUS ERYTHROPOLIS BETA BARREL HEME PROTEIN LYASE
Ref.: X-RAY CRYSTAL STRUCTURE OF MICHAELIS COMPLEX OF ALDOXIME DEHYDRATASE J.BIOL.CHEM. V. 284 32089 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A16 - PXO C3 H7 N O CCC=N/O
2 3A17 - BXO C4 H9 N O CCCC=N/O
3 3A18 - BXO C4 H9 N O CCCC=N/O
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A16 - PXO C3 H7 N O CCC=N/O
2 3A17 - BXO C4 H9 N O CCCC=N/O
3 3A18 - BXO C4 H9 N O CCCC=N/O
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A16 - PXO C3 H7 N O CCC=N/O
2 3A17 - BXO C4 H9 N O CCCC=N/O
3 3A18 - BXO C4 H9 N O CCCC=N/O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PXO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PXO 1 1
2 BXO 0.526316 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found with APoc: 283
This union binding pocket(no: 1) in the query (biounit: 3a16.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5LYH 7B8 None
2 3GD9 GLC BGC BGC BGC 1.3624
3 1E1O LYS 1.60858
4 5OSW DIU 1.60858
5 6F6J SIN 1.67598
6 6F6J CUW 1.67598
7 1A69 FMB 1.68067
8 3CH6 NAP 1.87668
9 3CH6 311 1.87668
10 1M5B BN1 1.90114
11 5JGA 6KC 1.90476
12 3HLX PQQ 1.93798
13 4YLU R30 1.96078
14 4QVB F42 2.04082
15 3RG9 WRA 2.08333
16 3RG9 NDP 2.08333
17 3E9I XAH 2.14477
18 4WHZ 3NL 2.14477
19 4K2M O1G 2.14477
20 5FP3 3JI 2.14477
21 3I3X U22 2.3166
22 2VDF OCT 2.37154
23 1S4M LUM 2.38908
24 1K0E TRP 2.41287
25 2UUU PL3 2.41287
26 2UUU FAD 2.41287
27 2BVN ENX 2.41287
28 1PJ6 FOL 2.41287
29 3IAL PR8 2.41287
30 2WXD E18 2.41287
31 4EIL FOL 2.41287
32 3GC8 B45 2.43243
33 2AGC DAO 2.46914
34 6A1G 9OL 2.5
35 1GQG DCD 2.57143
36 1T27 PCW 2.58303
37 2QBU SAH 2.58621
38 2Q7D ANP 2.60116
39 5XIJ ANP 2.68097
40 5XIJ 873 2.68097
41 5VAD 91Y 2.68097
42 5VAD PRO 2.68097
43 4MOB ADP 2.71084
44 1OUK 084 2.73224
45 2YBQ SAH 2.73973
46 2YBQ UP2 2.73973
47 4MKG AP5 2.76498
48 3FB4 AP5 2.77778
49 2E56 MYR 2.77778
50 5F3I 5UJ 2.77778
51 4BG4 ADP 2.80899
52 4NFN 2KC 2.91262
53 5XIO HFG 2.94906
54 2IXB NAD 2.94906
55 2IXB A2G 2.94906
56 3T4L ZEA 2.96296
57 1XNK XS2 3.06122
58 2WEI VGG 3.13589
59 4NVQ SAH 3.15789
60 1DZK PRZ 3.18471
61 5UR1 YY9 3.21543
62 2OBD PCW 3.21716
63 4ZH7 FUC GAL NAG GAL FUC 3.21716
64 2H8H H8H 3.21716
65 4YDQ ANP 3.21716
66 4YDQ HFG 3.21716
67 4PAB THG 3.21716
68 5EY9 5SV 3.21716
69 4MIB 28M 3.21716
70 2OBD 2OB 3.21716
71 1LJ8 NAD 3.21716
72 4X8O AP5 3.27103
73 1G51 AMO 3.27586
74 3H7J PPY 3.29218
75 2GQS C2R 3.37553
76 2AC7 ADN 3.40426
77 1VRP ADP 3.41207
78 3ZW2 GAL FUC 3.44828
79 2E5A LAQ 3.45821
80 1PJS SAH 3.48525
81 4CJN QNZ 3.48525
82 4XT8 TMQ 3.48837
83 4YOI 4F4 3.59477
84 4UUG PXG 3.61446
85 5OYH T99 3.62694
86 2W9S TOP 3.72671
87 1G2O IMH 3.73134
88 1SSQ CYS 3.74532
89 4B2Z P5S 3.75335
90 2C78 PUL 3.75335
91 3NKS ACJ 3.75335
92 3BXO UPP 3.76569
93 1GT4 UNA 3.77358
94 1WOR RED 3.84615
95 6C0B PAM 3.84615
96 4YGF AZM 3.84615
97 3RWP ABQ 3.85852
98 4FC7 NAP 3.97112
99 4FC7 COA 3.97112
100 1SBR VIB 4
101 5AE2 FAD 4.02145
102 5AE2 FYC 4.02145
103 1YC4 43P 4.16667
104 3IX9 MTX 4.21053
105 2E0N SAH 4.2471
106 5TZO 7V7 4.25532
107 2J3M PRI 4.28954
108 2J3M ATP 4.28954
109 2XCG XCG 4.28954
110 4XMF HSM 4.34783
111 5ODY 9SK 4.34783
112 2XGT NSS 4.55764
113 3G5N PB2 4.55764
114 1X54 4AD 4.55764
115 3NEM AMO 4.55764
116 3P7N FMN 4.65116
117 3T50 FMN 4.6875
118 1VMK GUN 4.69314
119 5A5W GUO 4.74308
120 2ZMF CMP 4.7619
121 4X6F 3XU 4.7619
122 3QXV MTX 4.7619
123 4GCZ FMN 4.82574
124 1TT8 PHB 4.87805
125 3DJF BC3 4.87805
126 5ETJ IM5 4.93827
127 3U40 ADN 4.95868
128 4K6B GLU 4.96894
129 2WYV NAD 4.98084
130 6GIN IR2 4.98339
131 4WUP 3UF 5
132 5DQ8 FLF 5
133 5U98 1KX 5.05051
134 1KDK DHT 5.08475
135 5HM3 649 5.09383
136 3AR5 TM1 5.09383
137 5VNF VAL THR SER VAL VAL 5.09554
138 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 5.10204
139 4V24 GYR 5.12129
140 4TSZ ACE GLN ALC ASP LEU ZCL 5.16304
141 1VQ2 DDN 5.18135
142 5W75 SUC 5.36193
143 2HJR APR 5.36193
144 2Z6D FMN 5.38462
145 3QSB 743 5.46448
146 5URY PAM 5.47945
147 2Y6Q I7T 5.63003
148 4P8K FAD 5.63003
149 4P8K 38C 5.63003
150 1T7Q COA 5.63003
151 1T7Q 152 5.63003
152 5TUF FAD 5.63003
153 5TUF TDC 5.63003
154 5AYT L6Y 5.66038
155 5A4W QCT 5.66038
156 1B7Y FYA 5.71429
157 1XG5 NAP 5.73477
158 3EM0 CHD 5.7971
159 4PFC 2QX 5.89812
160 3NYQ AMP 5.89812
161 4EAY CS2 5.89812
162 1VYF OLA 5.92593
163 4CE5 PDG 6.00601
164 4OR7 25U 6.06061
165 3A5Y KAA 6.08696
166 5D9G GLU ASN LEU TYR PHE GLN 6.09756
167 2D7I UDP 6.16622
168 5L2R MLA 6.16622
169 3PG7 PTY 6.25
170 3SLS 77D 6.25
171 1UNB AKG 6.43087
172 1UNB PN1 6.43087
173 3H4V NAP 6.43432
174 3H4V DVP 6.43432
175 2BJU IH4 6.43432
176 5I0U DCY 6.5
177 3A7R LAQ 6.52819
178 3MF2 AMP 6.6474
179 1V9A SAH 6.69456
180 3LVW GSH 6.70241
181 3TAY MN0 6.74847
182 2Z5Y HRM 6.82261
183 5HW4 SAM 6.85484
184 5ZCT ANP 6.86275
185 2XG5 EC5 6.93642
186 2XG5 EC2 6.93642
187 3RUG DB6 6.95364
188 2B9W FAD 6.97051
189 2XIQ MLC 6.97051
190 6D6L FY4 7.05882
191 3TCT 3MI 7.08661
192 1D1G MTX 7.14286
193 4RT1 C2E 7.14286
194 1XSE NDP 7.23861
195 4X9X OLA 7.35786
196 4NV7 COA 7.37179
197 3L5R 47X 7.37705
198 5O3Q CMP 7.5
199 4R3U 3HC 7.5067
200 4R3U 3KK 7.5067
201 3UH0 TSB 7.5067
202 2B4Q NAP 7.6087
203 3IS2 FAD 7.79221
204 2Z77 HE7 7.91367
205 1SDW IYT 7.96178
206 3JQF NAP 7.98611
207 4CLR NAP 7.98611
208 3JQG NAP 7.98611
209 3JQ9 NAP 7.98611
210 3JQA NAP 7.98611
211 4CM9 NAP 7.98611
212 5IFK HPA 8.01282
213 5IXH OTP 8.07453
214 3QP8 HL0 8.15217
215 5TH5 MET 8.36502
216 5EJL C2E 8.46774
217 5H5A 6OU 8.49421
218 4IAW LIZ 8.51064
219 3CF6 SP1 8.57909
220 2WA4 069 8.59599
221 6GR0 F8W 8.62069
222 4FE2 AIR 8.62745
223 3A5Z KAA 8.84146
224 5NDF UDP 8.84719
225 5NDF LU2 8.84719
226 1I1Q TRP 8.84719
227 4NG2 OHN 8.84956
228 2G30 ALA ALA PHE 8.91473
229 4RYV ZEA 9.03226
230 1MDC PLM 9.09091
231 5F7N NAG GAL FUC FUC A2G 9.16667
232 4R38 RBF 9.28571
233 5G41 AP5 9.41704
234 5F6U 5VK 9.55414
235 4OI4 ATP 9.56522
236 3VRY B43 9.65147
237 5G3Y ADP 9.73451
238 5W10 CMP 9.74359
239 5ECP JAA 9.86547
240 5ECP MET 9.86547
241 5ECP ATP 9.86547
242 5WL1 CUY 10
243 5WL1 D3D 10
244 2GC0 PAN 10.1064
245 5FFF NAP 10.1167
246 4EES FMN 10.4348
247 4K26 SFF 10.5072
248 5FPX GLY SER SER HIS HIS HIS HIS HIS 10.6195
249 3R96 AMP 10.6383
250 3R96 ACO 10.6383
251 4YRY FAD 10.7239
252 2Z6C FMN 10.8527
253 2RHQ GAX 10.8844
254 1F5F DHT 11.2195
255 5IXG OTP 11.2426
256 3LF0 ATP 11.4035
257 4CQM NAP 11.4754
258 2HZQ STR 11.4943
259 1N9L FMN 11.9266
260 4KM2 TOP 12.2905
261 4KM2 ATR 12.2905
262 3L9R L9Q 12.7208
263 5N2D 8J8 13.1944
264 5XDT ZI7 13.3117
265 5XDT MB3 13.3117
266 5MZI FAD 13.4048
267 5MZI FYK 13.4048
268 5JOG 6LT 13.6187
269 5D48 L96 14.4737
270 5NIU 8YZ 14.8438
271 3ZO7 K6H 14.8936
272 5N2F 8HW 15.0794
273 3D72 FAD 15.4362
274 3IA4 MTX 16.0494
275 1JE1 GMP 16.1017
276 5H9P TD2 17.0886
277 4XIZ LPP 17.1429
278 3HUJ AGH 17.2249
279 4Y24 TD2 24.026
280 5FKP 6UL 27.2727
281 2QIE 8CS 28.5714
282 3CBC DBS 29.2929
283 3FW4 CAQ 33.7079
Pocket No.: 2; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found with APoc: 141
This union binding pocket(no: 2) in the query (biounit: 3a16.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2YNE NHW 1.07239
2 2YNE YNE 1.07239
3 3TEG DAH 1.60858
4 5X8G S0N 1.60858
5 3ZGJ RMN 1.61725
6 3VHH VHH 1.62602
7 6F4W FMC 1.71674
8 3BJE URA 1.7192
9 1F76 FMN 1.78571
10 5M3E APR 1.81818
11 2PA4 UPG 1.85759
12 1N20 3AG 1.87668
13 4I54 1C1 1.983
14 6MPT C30 2.0979
15 3LKJ LKJ 2.12766
16 4HWS 1B3 2.14477
17 2JLD AG1 2.14477
18 2QPU QPU 2.14477
19 2QPU QPS 2.14477
20 1WUB OTP 2.24719
21 5J75 6GQ 2.27273
22 4JWF SAH 2.30415
23 1KGI T4A 2.3622
24 1VHW ADN 2.37154
25 4UWJ 7L5 2.41287
26 4UWJ MYA 2.41287
27 1TFZ 869 2.41287
28 2AG4 OLA 2.43902
29 2AG4 LP3 2.43902
30 1LYB IVA VAL VAL STA ALA STA 2.48963
31 2J9D AMP 2.52101
32 2J9D ADP 2.52101
33 1UXG NAD 2.589
34 1UXG FUM 2.589
35 3DZD ADP 2.71739
36 4QAC KK3 2.76498
37 2WLG SOP 2.7907
38 6GWR FEW 2.85714
39 5JJU AMP 2.94118
40 5LRT ADP 2.94906
41 4JJJ CE6 2.94906
42 5UIU 8CG 3.09598
43 1ZY5 ANP 3.30033
44 4GLJ RHB 3.367
45 2XK9 XK9 3.41615
46 1LSH PLD 3.48525
47 3JUK UPG 3.55872
48 6G9I CXX 3.57143
49 1ZIN AP5 3.68664
50 1QD1 FON 3.69231
51 5LUN OGA 3.69318
52 5LUN ARG 3.69318
53 4O9S 2RY 3.72093
54 1REQ DCA 3.75335
55 5A07 GDP 3.75335
56 2NVA PL2 3.76344
57 5TBS ADE 3.83275
58 5DEP UD1 3.87597
59 2WSA MYA 3.88128
60 2WSA 646 3.88128
61 6F5W KG1 4.06504
62 3C2O NTM 4.08163
63 5ENQ 5QE 4.14201
64 2WBP SIN 4.18994
65 2WBP ZZU 4.18994
66 1K27 MTM 4.24028
67 1VA6 P2S 4.28954
68 1VA6 ADP 4.28954
69 4CS4 ANP 4.37956
70 4CS4 AXZ 4.37956
71 3MVH WFE 4.38596
72 4QAR ADE 4.47761
73 5GQF GAL NAG 4.55764
74 4ZUL UN1 4.82574
75 3K37 BCZ 4.82574
76 1N07 FMN 4.90798
77 2GMH UQ5 5.09383
78 1GVE NAP 5.19878
79 6E08 NAP 5.36193
80 3PVW QRX 5.40541
81 4ITH RCM 5.44218
82 4N70 2HX 5.4878
83 2F01 BTQ 5.51181
84 2F01 BTN 5.51181
85 2A0W DIH 5.53633
86 2ICK DMA 5.5794
87 4HWT 1B2 5.63003
88 2QIA U20 5.72519
89 4K2G 1OQ 5.88235
90 4J36 FAD 5.89812
91 4WOH 4NP 6.0241
92 3QFA FAD 6.03448
93 5H9Y BGC BGC BGC BGC BGC 6.16622
94 1YKD CMP 6.43432
95 4LRJ ANP 6.50888
96 5YBN AKG 6.6879
97 3DFR MTX 6.79012
98 2NNQ T4B 6.87023
99 5OCG 9R5 6.87831
100 4U0I 0LI 6.98413
101 1U1F 183 7.03125
102 2R40 EPH 7.14286
103 1TKE SER 7.14286
104 2RKV COA 7.23861
105 4IEN GDP 7.36196
106 3G08 FEE 7.36842
107 2P4S DIH 7.5067
108 5KWY C3S 7.5188
109 4WO4 JLS 7.66423
110 5EYP LOC 7.69231
111 4WNK 453 7.7748
112 2B3D FAD 7.84314
113 4CME NAP 7.98611
114 4CLO NAP 7.98611
115 6FA4 D1W 8.09249
116 1ZB6 GST 8.14332
117 5DYO FLU 8.25688
118 2PR5 FMN 8.33333
119 2BP1 NDP 8.61111
120 5DKK FMN 8.96552
121 5F7Y GLC GAL NAG GAL FUC A2G 9.16667
122 3KYG 5GP 5GP 9.2511
123 1ODJ GMP 9.78723
124 2C91 NAP 10.0592
125 2UX9 FMN 10.1449
126 1V3S ATP 10.3448
127 4XTX 590 10.3704
128 4K26 NDP 10.5072
129 5EXE 5SR 10.5096
130 3ACL 3F1 10.8108
131 3BL6 FMC 10.8696
132 4DXD 9PC 10.992
133 3STK PLM 11.3636
134 3NGL NAP 11.5942
135 5F7J ADE 11.875
136 5LXT GTP 12.5874
137 5KD6 6C7 13.1265
138 2YJ0 420 21.7391
139 4H2W 5GP 24.2718
140 1PZO CBT 32.3194
141 5MT9 SRO 36.6667
Pocket No.: 3; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 3a16.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 2YGN PCF 1.92308
2 5H2U 1N1 2.62172
3 2NAD NAD 2.68097
4 1ODM ASV 2.71903
5 1EFY BZC 3.14286
6 2G37 FAD 4.02145
7 5TV6 PML 4.16667
8 2ART LPA AMP 4.58015
9 5XVG 8FX 4.77816
10 2YGO PCF 4.78723
11 4EJ1 FOL 5.03145
12 5K6A NAP 7.98611
13 2RDQ AKG 9.02778
14 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 10.2837
15 4WVO 3UZ 12.1547
Pocket No.: 4; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 3a16.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 2YFT DQR 2.41287
2 2O3Z AI7 2.58303
3 3PP0 03Q 2.66272
4 4EWH T77 2.90909
5 2WD7 NAP 2.98507
6 2YC5 6BC 3.07018
7 3FON VAL ASN ASP ILE PHE GLU ALA ILE 5
8 2RKV ZBA 7.23861
9 5OOH 9ZZ 7.76699
10 5OOH NAP 7.76699
11 2HVW DDN 15.2174
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