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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3a16.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found: 141
This union binding pocket(no: 2) in the query (biounit: 3a16.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LYH 7B8 0.001604 0.48038 None
2 2YNE NHW 0.01827 0.4457 1.07239
3 2YNE YNE 0.01827 0.4457 1.07239
4 3GD9 GLC BGC BGC BGC 0.006121 0.42858 1.3624
5 5X8G S0N 0.03318 0.40095 1.60858
6 3VHH VHH 0.03734 0.40379 1.62602
7 5MX4 HPA 0.00109 0.411 1.71674
8 3BJE URA 0.0009969 0.43692 1.7192
9 1F76 FMN 0.007805 0.4172 1.78571
10 5M3E APR 0.03739 0.40427 1.81818
11 2PA4 UPG 0.01956 0.40561 1.85759
12 1N20 3AG 0.01951 0.40813 1.87668
13 4YLU R30 0.01504 0.41506 1.96078
14 4I54 1C1 0.005783 0.46793 1.983
15 3LKJ LKJ 0.01258 0.41457 2.12766
16 2QPU QPU 0.005093 0.41821 2.14477
17 2QPU QPS 0.005375 0.4167 2.14477
18 3E9I XAH 0.01659 0.41234 2.14477
19 1WUB OTP 0.009059 0.45253 2.24719
20 5J75 6GQ 0.007711 0.41495 2.27273
21 1S4M LUM 0.003107 0.45355 2.38908
22 4UWJ MYA 0.02906 0.42124 2.41287
23 4UWJ 7L5 0.02906 0.42124 2.41287
24 2UUU FAD 0.04752 0.4106 2.41287
25 2J9D AMP 0.007803 0.42689 2.52101
26 2J9D ADP 0.01113 0.42131 2.52101
27 5F3I 5UJ 0.02048 0.4098 2.77778
28 5JJU AMP 0.01204 0.40196 2.94118
29 5LRT ADP 0.004763 0.42788 2.94906
30 4JJJ CE6 0.01507 0.40541 2.94906
31 1XNK XS2 0.009059 0.42444 3.06122
32 5UIU 8CG 0.03186 0.41733 3.09598
33 4ZH7 FUC GAL NAG GAL FUC 0.0019 0.46151 3.21716
34 2H8H H8H 0.005738 0.43611 3.21716
35 4PAB THG 0.006648 0.42975 3.21716
36 1RM4 NDP 0.02062 0.43913 3.2641
37 2GQS C2R 0.008261 0.41003 3.37553
38 2XK9 XK9 0.02937 0.41032 3.41615
39 1PJS SAH 0.001222 0.47913 3.48525
40 1LSH PLD 0.001381 0.46429 3.48525
41 4YOI 4F4 0.01767 0.40902 3.59477
42 4UUG PXG 0.003901 0.46146 3.61446
43 4TWP AXI 0.0146 0.4468 3.69004
44 5LUN ARG 0.0103 0.42281 3.69318
45 5LUN OGA 0.004564 0.42281 3.69318
46 2W9S TOP 0.02111 0.40471 3.72671
47 1REQ DCA 0.008536 0.43311 3.75335
48 3QCQ 3Q0 0.003633 0.47585 3.84615
49 5DEP UD1 0.03619 0.40407 3.87597
50 2WSA 646 0.04039 0.41661 3.88128
51 2WSA MYA 0.04039 0.41661 3.88128
52 3C2O NTM 0.03527 0.40206 4.08163
53 5ENQ 5QE 0.02801 0.40732 4.14201
54 1YC4 43P 0.02271 0.40164 4.16667
55 2E0N SAH 0.01765 0.40009 4.2471
56 2QZ3 XYP XYP XYP 0.0007305 0.49887 4.32432
57 4XMF HSM 0.001508 0.44663 4.34783
58 4CS4 AXZ 0.00281 0.47405 4.37956
59 4CS4 ANP 0.002238 0.47405 4.37956
60 4QAR ADE 0.007312 0.41378 4.47761
61 5GQF GAL NAG 0.01021 0.42318 4.55764
62 1VMK GUN 0.007624 0.40896 4.69314
63 3QXV MTX 0.0009412 0.48051 4.7619
64 4X6F 3XU 0.02358 0.41022 4.7619
65 5J8O 6GZ 0.003521 0.42349 4.83871
66 1N07 FMN 0.009086 0.41943 4.90798
67 5ETJ IM5 0.01867 0.43102 4.93827
68 3U40 ADN 0.001003 0.47133 4.95868
69 5DQ8 FLF 0.008011 0.41189 5
70 5U98 1KX 0.001493 0.4957 5.05051
71 5VNF VAL THR SER VAL VAL 0.007338 0.41065 5.09554
72 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.0395 0.4042 5.10204
73 4TSZ ACE GLN ALC ASP LEU ZCL 0.01472 0.42086 5.16304
74 3KRR DQX 0.01188 0.43227 5.42373
75 2ICK DMA 0.01005 0.41911 5.5794
76 4HWT 1B2 0.003677 0.43036 5.63003
77 2QIA U20 0.01104 0.44183 5.72519
78 3NYQ AMP 0.00246 0.46865 5.89812
79 4PFC 2QX 0.005251 0.42997 5.89812
80 1VYF OLA 0.01646 0.41616 5.92593
81 4WOH 4NP 0.007387 0.40905 6.0241
82 5D9G GLU ASN LEU TYR PHE GLN 0.0003002 0.48597 6.09756
83 5L2R MLA 0.0006829 0.47324 6.16622
84 5H9Y BGC BGC BGC BGC BGC 0.01188 0.41726 6.16622
85 1YKD CMP 0.01514 0.40906 6.43432
86 3A7R LAQ 0.007161 0.44103 6.52819
87 3LVW GSH 0.02357 0.4027 6.70241
88 2NNQ T4B 0.01681 0.42815 6.87023
89 4DSU BZI 0.001633 0.43473 6.87831
90 2XG5 EC2 0.002999 0.41022 6.93642
91 2XG5 EC5 0.002999 0.41022 6.93642
92 2B9W FAD 0.01916 0.44937 6.97051
93 2XIQ MLC 0.004395 0.43844 6.97051
94 4U0I 0LI 0.01228 0.41331 6.98413
95 1U1F 183 0.02141 0.41403 7.03125
96 5IOK ACE GLN THR ALA ARG KCR SER THR 0.04189 0.41534 7.04225
97 4RT1 C2E 0.007614 0.42207 7.14286
98 2RKV COA 0.0109 0.42821 7.23861
99 3G08 FEE 0.004047 0.46266 7.36842
100 3L5R 47X 0.002488 0.50339 7.37705
101 3UH0 TSB 0.003223 0.43122 7.5067
102 5KWY C3S 0.0075 0.41 7.5188
103 5EYP LOC 0.00934 0.40653 7.69231
104 1CBF SAH 0.002234 0.45517 7.7193
105 4WNK 453 0.01046 0.42404 7.7748
106 3IS2 FAD 0.0136 0.42603 7.79221
107 5IFK HPA 0.002146 0.44729 8.01282
108 5IXH OTP 0.03885 0.40642 8.07453
109 1ZB6 GST 0.01683 0.40534 8.14332
110 3QP8 HL0 0.008474 0.41329 8.15217
111 5DYO FLU 0.005179 0.40836 8.25688
112 3A5Z KAA 0.00374 0.4503 8.84146
113 4NG2 OHN 0.01307 0.41382 8.84956
114 5DKK FMN 0.01818 0.40024 8.96552
115 4RYV ZEA 0.02394 0.40232 9.03226
116 1MDC PLM 0.003056 0.44843 9.09091
117 5F7N NAG GAL FUC FUC A2G 0.002422 0.48018 9.16667
118 5G41 AP5 0.02217 0.42109 9.41704
119 5F6U 5VK 0.001625 0.41656 9.55414
120 5L2J 6UL 0.001834 0.48151 10
121 5L2J 70E 0.001927 0.48151 10
122 2C91 NAP 0.03086 0.42208 10.0592
123 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.009888 0.42023 10.2837
124 1NXJ TLA 0.04817 0.41464 10.3825
125 5EXE 5SR 0.02749 0.4071 10.5096
126 3R96 AMP 0.007433 0.43991 10.6383
127 3R96 ACO 0.007433 0.43991 10.6383
128 3ACL 3F1 0.004613 0.44375 10.8108
129 3BL6 FMC 0.01385 0.40145 10.8696
130 5IXG OTP 0.01265 0.42633 11.2426
131 5F7J ADE 0.01072 0.4199 11.875
132 5XDT ZI7 0.002452 0.45212 13.3117
133 5XDT MB3 0.0215 0.42764 13.3117
134 3ZO7 K6H 0.008395 0.40364 14.8936
135 5H9P TD2 0.005026 0.42667 17.0886
136 4XIZ LPP 0.001525 0.46445 17.1429
137 2YJ0 420 0.03401 0.4247 21.7391
138 4Y24 TD2 0.001781 0.45257 24.026
139 2QIE 8CS 0.007532 0.42421 28.5714
140 3CBC DBS 0.004096 0.40352 29.2929
141 3FW4 CAQ 0.006911 0.4033 33.7079
Pocket No.: 3; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found: 39
This union binding pocket(no: 3) in the query (biounit: 3a16.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S7O LBV 0.006872 0.42477 1.74927
2 1KGI T4A 0.004819 0.41647 2.3622
3 2VDF OCT 0.0004577 0.42501 2.37154
4 2UUU PL3 0.01993 0.43466 2.41287
5 4N1T 2GD 0.01465 0.41956 2.51572
6 1GQG DCD 0.01112 0.40763 2.57143
7 5H2U 1N1 0.01926 0.40489 2.62172
8 1ODM ASV 0.01556 0.40042 2.71903
9 2YBQ SAH 0.007416 0.40634 2.73973
10 4MKG AP5 0.01685 0.40544 2.76498
11 2OBD PCW 0.001504 0.49786 3.21716
12 4GID 0GH 0.01861 0.42734 3.21716
13 3ZW2 GAL FUC 0.02337 0.40717 3.44828
14 1SSQ CYS 0.01748 0.42007 3.74532
15 3BXO UPP 0.008646 0.40239 3.76569
16 3A2Q ACA ACA 0.03153 0.40475 4.02145
17 5TV6 PML 0.0116 0.40318 4.16667
18 2J3M PRI 0.003004 0.44322 4.28954
19 2J3M ATP 0.003516 0.43563 4.28954
20 1X54 4AD 0.00663 0.42815 4.55764
21 5A5W GUO 0.0201 0.40733 4.74308
22 4P8K 38C 0.003776 0.44467 5.63003
23 3A5Y KAA 0.0006804 0.49268 6.08696
24 4EIP FAD 0.01296 0.40024 6.16622
25 2BJU IH4 0.005495 0.41261 6.43432
26 3H4V NAP 0.03557 0.40275 6.43432
27 5I0U DCY 0.01 0.40889 6.5
28 1NCQ W11 0.003237 0.46265 6.87023
29 1D1G MTX 0.02193 0.41268 7.14286
30 1IF7 SBR 0.04812 0.41562 7.33591
31 2G30 ALA ALA PHE 0.001474 0.41274 8.91473
32 5W10 CMP 0.0007283 0.48369 9.74359
33 5ECP ATP 0.01789 0.40109 9.86547
34 5ECP MET 0.0173 0.40109 9.86547
35 5ECP JAA 0.0173 0.40109 9.86547
36 5MZI FAD 0.006933 0.43977 13.4048
37 5MZI FYK 0.0071 0.43977 13.4048
38 2I0D MUT 0.02847 0.41696 22.2222
39 4YEF 4CQ 0.01939 0.40362 22.4719
Pocket No.: 4; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3a16.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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