Receptor
PDB id Resolution Class Description Source Keywords
3DOO 2.2 Å EC: 1.1.1.25 CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE FROM STAPHYLOCO EPIDERMIDIS COMPLEXED WITH SHIKIMATE STAPHYLOCOCCUS EPIDERMIDIS ALPHA-BETA STRUCTURE ROSSMANN FOLD AMINO-ACID BIOSYNTHESISAROMATIC AMINO ACID BIOSYNTHESIS NADP OXIDOREDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND ENZYMATIC ANALYSES OF SH DEHYDROGENASE FROM STAPHYLOCOCCUS EPIDERMIDIS FEBS J. V. 276 1125 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SKM A:300;
Valid;
none;
submit data
174.151 C7 H10 O5 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DOO 2.2 Å EC: 1.1.1.25 CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE FROM STAPHYLOCO EPIDERMIDIS COMPLEXED WITH SHIKIMATE STAPHYLOCOCCUS EPIDERMIDIS ALPHA-BETA STRUCTURE ROSSMANN FOLD AMINO-ACID BIOSYNTHESISAROMATIC AMINO ACID BIOSYNTHESIS NADP OXIDOREDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND ENZYMATIC ANALYSES OF SH DEHYDROGENASE FROM STAPHYLOCOCCUS EPIDERMIDIS FEBS J. V. 276 1125 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3DOO - SKM C7 H10 O5 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 10 families.
1 3DOO - SKM C7 H10 O5 C1[C@H]([C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1NYT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1P77 - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2HK9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2D5C - SKM C7 H10 O5 C1[C@H]([C....
5 3DOO - SKM C7 H10 O5 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SKM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SKM 1 1
2 S3P 0.456522 0.641026
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DOO; Ligand: SKM; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 3doo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HK5 1BM 0.004931 0.44432 1.11111
2 3AJ6 NGA 0.002124 0.42677 1.80505
3 2OFV 242 0.04028 0.40974 1.80505
4 1KQP ADJ 0.03895 0.41303 1.84502
5 3N3T C2E 0.02888 0.40954 2.52708
6 2WEI VGG 0.01713 0.40436 2.78746
7 5MJA 7O3 0.005821 0.432 2.88809
8 2AQX ATP 0.00751 0.42689 2.88809
9 4OUJ LBT 0.001829 0.40573 2.88809
10 2RKV COA 0.048 0.40324 2.88809
11 3U4C NDP 0.01566 0.42544 3.2491
12 1TED MYR 0.01244 0.41646 3.2491
13 3AXI GLC 0.0211 0.40791 3.2491
14 2V77 PAY 0.01124 0.418 3.61011
15 4GCZ FMN 0.01221 0.41799 3.61011
16 1KGI T4A 0.03056 0.40006 3.93701
17 2P1M IHP 0.01528 0.42638 3.97112
18 4I54 1C1 0.02911 0.40757 3.97112
19 4I8P NAD 0.02917 0.40721 4.23077
20 2BJU IH4 0.001781 0.46992 4.33213
21 4S3R 7SA 0.01091 0.44264 4.33213
22 1M15 ADP 0.03895 0.41191 4.33213
23 1M15 ARG 0.03895 0.41191 4.33213
24 5XDT ZI7 0.01327 0.43206 4.69314
25 3AVS OGA 0.008343 0.42239 4.69314
26 1GVF PGH 0.0132 0.40393 4.69314
27 3VPD ANP 0.04332 0.40932 5.41516
28 4KCF FMN 0.01275 0.40562 5.41516
29 1PKX XMP 0.03243 0.40063 5.41516
30 2GJ3 FAD 0.02222 0.40912 5.83333
31 3IS2 FAD 0.01868 0.41854 5.84416
32 3BC1 GNP 0.04314 0.40272 6.15385
33 5EYP LOC 0.02639 0.40418 6.50888
34 5EPL 5R0 PHE ALA LEU ELY 5R5 0.02211 0.40361 6.66667
35 4II2 ATP 0.02051 0.41261 7.58123
36 2VUT NAD 0.02099 0.40396 7.94224
37 2Q8E OGA 0.007177 0.42112 9.38628
38 2YBP 2HG 0.00856 0.41733 9.38628
39 2OS2 OGA 0.01017 0.41298 9.38628
40 4OYA 1VE 0.004075 0.4792 9.74729
41 1B57 PGH 0.01349 0.40955 10.1083
42 3NBC LAT 0.002202 0.43203 12.1622
43 2Z6D FMN 0.01599 0.41144 13.0769
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