Receptor
PDB id Resolution Class Description Source Keywords
4G09 1.9 Å EC: 1.1.1.23 THE CRYSTAL STRUCTURE OF THE C366S MUTANT OF HDH FROM BRUCEL COMPLEX WITH A SUBSTITUTED BENZYL KETONE BRUCELLA SUIS ROSSMANN FOLD L-HISTIDINOL DEHYDROGENASE OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE RATIONAL DESIGN OF NEW ANTI-BRUCELLA AGENTS: THE CRYSTAL STRUCTURE OF THE MUTANT OF L-HISTIDINOL DEHYDROGENASE FROM BRUCELLA BIOCHIMIE V. 97 114 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
DMS A:504;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
0VD A:505;
Valid;
none;
submit data
335.4 C20 H21 N3 O2 c1ccc...
ZN A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G09 1.9 Å EC: 1.1.1.23 THE CRYSTAL STRUCTURE OF THE C366S MUTANT OF HDH FROM BRUCEL COMPLEX WITH A SUBSTITUTED BENZYL KETONE BRUCELLA SUIS ROSSMANN FOLD L-HISTIDINOL DEHYDROGENASE OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE RATIONAL DESIGN OF NEW ANTI-BRUCELLA AGENTS: THE CRYSTAL STRUCTURE OF THE MUTANT OF L-HISTIDINOL DEHYDROGENASE FROM BRUCELLA BIOCHIMIE V. 97 114 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4G09 - 0VD C20 H21 N3 O2 c1ccc(cc1)....
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 4G09 - 0VD C20 H21 N3 O2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4G09 - 0VD C20 H21 N3 O2 c1ccc(cc1)....
2 5VLC - HSO C6 H12 N3 O c1c([nH+]c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0VD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0VD 1 1
2 MS7 0.506849 0.612245
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G09; Ligand: 0VD; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 4g09.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01132 0.44121 None
2 1TUV VK3 0.0148 0.41871 None
3 1JGS SAL 0.04506 0.40831 None
4 2F2U M77 0.004367 0.40202 1.24378
5 4W6Z ETF 0.0172 0.40882 1.44092
6 2WQP WQP 0.004475 0.40481 1.7192
7 4C6F NCD 0.001419 0.42068 1.78117
8 4C6F DOR 0.001419 0.42068 1.78117
9 3ZF8 GDP 0.002564 0.41086 1.96721
10 2VDJ HSE 0.00423 0.43775 1.99336
11 4O8A 2OP 0.01362 0.4205 2.05479
12 1FBL HTA 0.003831 0.40419 2.16216
13 4RJK PYR 0.004391 0.43698 2.27671
14 4M51 BEZ 0.00772 0.42536 2.28311
15 3ZGE ASP 0.01838 0.40744 2.28311
16 4LHM AZZ 0.01049 0.40139 2.28311
17 2V7T SAH 0.04169 0.4068 2.34114
18 2Q8H TF4 0.004557 0.44404 2.457
19 4USS GSH 0.008511 0.40013 2.46154
20 3S9K CIT 0.001723 0.49519 2.54237
21 1SQ5 PAU 0.001094 0.43652 2.5974
22 1RYI GOA 0.008465 0.45733 2.6178
23 4LIT AKG 0.006949 0.40898 2.7027
24 1WUR 8DG 0.0031 0.40423 2.72727
25 2XDQ MGX 0.01244 0.42244 2.73973
26 1H16 PYR 0.02175 0.40395 2.73973
27 2Q3M MLA 0.008773 0.42997 2.76074
28 1F1V DHY 0.005846 0.40183 2.78638
29 3MD0 GDP 0.002226 0.41839 2.8169
30 1PEA ACM 0.02504 0.40103 2.85714
31 1O9U ADZ 0.0002906 0.50303 3.14286
32 4AF5 CIT 0.01371 0.40167 3.15789
33 1JH7 UVC 0.006115 0.41133 3.1746
34 4M5P 23W 0.002968 0.44503 3.1941
35 4M5P MLA 0.01337 0.42858 3.1941
36 3CQ5 PMP 0.002629 0.41554 3.19635
37 2VQ5 LDP 0.01667 0.41613 3.48259
38 2VQ5 HBA 0.01005 0.41348 3.48259
39 1Y2W NAG 0.00805 0.41183 3.52113
40 2BZ1 TAU 0.02903 0.41885 3.57143
41 1PX8 XYP 0.004876 0.41549 3.6
42 2Y7P SAL 0.003507 0.41587 3.66972
43 3CEV ARG 0.003581 0.41024 3.67893
44 2ZJF BSU 0.0008951 0.42833 3.8674
45 1GPJ CIT 0.005449 0.41927 3.88128
46 2RCN GDP 0.003315 0.4066 3.91061
47 1XE7 GUN 0.002501 0.45691 3.94089
48 1WDA BAG 0.003995 0.40836 4.02985
49 1Z44 NPO 0.009373 0.44568 4.14201
50 1XX4 BAM 0.01717 0.41549 4.21456
51 5EQU AKG 0.0184 0.40742 4.2623
52 4COQ SAN 0.01334 0.40218 4.3379
53 1Y1A GSH 0.03252 0.41323 4.37158
54 3F81 STT 0.02469 0.40764 4.37158
55 1EYQ NAR 0.005955 0.40151 4.5045
56 1EB9 HBA 0.001063 0.42023 4.58015
57 1TDF NAP 0.01933 0.41442 4.74684
58 1TDF FAD 0.0104 0.41143 4.74684
59 3UEC ALA ARG TPO LYS 0.00704 0.42053 4.79452
60 2V5E SCR 0.01736 0.42268 4.9505
61 3TKA CTN 0.000899 0.51568 5.02283
62 4WBD CIT 0.002759 0.44654 5.02283
63 4WBD ADP 0.01905 0.40077 5.02283
64 1ZZ7 S0H 0.002486 0.42198 5.05051
65 3SCH TB6 0.01143 0.40515 5.05051
66 1I0Z OXM 0.01303 0.42146 5.1051
67 1C1L GAL BGC 0.0134 0.40777 5.10949
68 1KTC NGA 0.00646 0.40503 5.18518
69 2YDW WSH 0.001954 0.41537 5.22876
70 1M5B BN1 0.0028 0.44175 5.32319
71 2HFK E4H 0.003957 0.41373 5.32915
72 1AUA BOG 0.004205 0.41265 5.40541
73 2Q1A 2KT 0.004859 0.42145 5.46075
74 2ZWS PLM 0.009235 0.44603 5.47945
75 2IZ1 ATR 0.003259 0.42906 5.47945
76 4F8L GAL 0.01186 0.44012 5.51724
77 1G8S MET 0.004684 0.42215 5.65217
78 1Y7P RIP 0.00472 0.422 5.8296
79 3SQG COM 0.02966 0.41054 6.09319
80 3U1T MLI 0.008572 0.41663 6.14887
81 3MAG 3MA 0.003246 0.4604 6.18893
82 1Y9Q MED 0.007176 0.41402 6.25
83 3QDY A2G GAL 0.0008687 0.47028 6.29371
84 3QDT A2G GAL 0.006271 0.42964 6.29371
85 3QDY CBS 0.006099 0.42337 6.29371
86 3DX5 DHB 0.004194 0.40269 6.29371
87 3E5P PPI 0.03682 0.42913 6.73854
88 1SC3 MLI 0.01212 0.41606 6.81818
89 3RF4 FUN 0.0004958 0.45053 6.89655
90 2OFE NAG 0.01396 0.40132 7.04225
91 1ZS6 ADP 0.002829 0.41428 7.10059
92 4EXO PYR 0.0005663 0.47907 7.53425
93 1SS4 GSH 0.006364 0.45554 7.84314
94 3BHO B4P 0.001052 0.48567 8.17308
95 4B16 NAG 0.006578 0.44454 8.27068
96 3NNF AKG 0.00195 0.43883 8.43023
97 3GJB AKG 0.004762 0.40535 8.46395
98 1NHK CMP 0.003998 0.40949 9.02778
99 3TFC PEP 0.003331 0.41679 9.09091
100 1ULE GLA GAL NAG 0.003401 0.44224 9.33333
101 1YOA FMN 0.01893 0.42903 9.43396
102 4NAO AKG 0.01552 0.40485 9.81595
103 1GU3 BGC BGC BGC BGC BGC 0.004161 0.41284 10.7383
104 4CCN OGA 0.00238 0.43504 11.4286
105 4JCA CIT 0.003382 0.45948 11.976
106 2QLX RM4 0.01853 0.40132 12.037
107 1QO0 BMD 0.005383 0.4195 12.7551
108 1T0S BML 0.001698 0.45651 12.7907
109 1ECM TSA 0.0008829 0.43424 16.5138
110 3GM5 CIT 0.004878 0.42138 18.239
111 1NU4 MLA 0.002334 0.47847 20.6186
112 2F01 BTN 0.01743 0.41346 24.4094
113 4BMO FMN 0.003561 0.40698 26.8908
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