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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 with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 3doo.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6GWR FEW 0.722022
2 4AUT FAD 1.44404
3 5CG1 NAD BBN 1.80505
4 3AJ6 NGA 1.80505
5 2OFV 242 1.80505
6 6DVH FMN 1.80505
7 5AA4 6X4 1.80505
8 2C6Q NDP 1.80505
9 5M1T C2E 1.80505
10 1KQP ADJ 1.84502
11 3SXS PP2 1.86567
12 6MPT C30 2.0979
13 2Z49 AMG 2.16606
14 2II3 CAO 2.29008
15 2E1T MLC 2.52708
16 3N3T C2E 2.52708
17 5L2R MLA 2.52708
18 2XGT NSS 2.52708
19 5VCV 1N1 2.57235
20 2WEI VGG 2.78746
21 5M90 JIF 2.88809
22 5MJA 7O3 2.88809
23 2AQX ATP 2.88809
24 5V49 8WA 2.88809
25 4OUJ LBT 2.88809
26 2RKV COA 2.88809
27 4ITH RCM 2.88809
28 5FI3 NAP 2.88809
29 1LYX PGA 3.22581
30 1RJW ETF 3.2491
31 3U4C NDP 3.2491
32 1TED MYR 3.2491
33 4XVX P33 FDA 3.2491
34 4XVX P6G FDA 3.2491
35 5NKB 8ZT 3.2491
36 5O4F 8VE 3.48837
37 2V77 PAY 3.61011
38 4GCZ FMN 3.61011
39 4QLX KTC 3.65297
40 3GYT DL4 3.68852
41 1KGI T4A 3.93701
42 3RWP ABQ 3.97112
43 5JFL NAD 3.97112
44 2P1M IHP 3.97112
45 5H2U 1N1 3.97112
46 2P1O IHP 3.97112
47 2P1O NLA 3.97112
48 4I54 1C1 3.97112
49 4I8P NAD 4.23077
50 4MUQ 2D8 4.31373
51 4MUQ LY0 4.31373
52 6GG9 FMN 4.32099
53 2BJU IH4 4.33213
54 4S3R 7SA 4.33213
55 2ZBA COA 4.33213
56 2IU8 PLM 4.33213
57 3GAY P6T 4.33213
58 1M15 ARG 4.33213
59 1M15 ADP 4.33213
60 1CT9 GLN 4.33213
61 6ES0 BW8 4.33213
62 4DXD 9PC 4.69314
63 5XDT ZI7 4.69314
64 1GVF PGH 4.69314
65 3DLG GWE 5.05415
66 1U1W 3HA 5.05415
67 4BG4 ADP 5.05618
68 4HIA FMN 5.11364
69 1KZN CBN 5.36585
70 3TTI KBI 5.41516
71 5W8Q BU4 5.41516
72 4KCF FMN 5.41516
73 5UY8 AMZ 5.41516
74 3G5N PB2 5.77617
75 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 5.77617
76 2GJ3 FAD 5.83333
77 3IS2 FAD 5.84416
78 3D72 FAD 6.04027
79 4EES FMN 6.08696
80 4WUJ FMN 6.12245
81 3BC1 GNP 6.15385
82 5DKK FMN 6.2069
83 4JWX 1N4 6.4982
84 1T36 U 6.4982
85 5EYP LOC 6.50888
86 1PVN MZP 6.85921
87 5MKG C2E 7.48031
88 4II2 ATP 7.58123
89 2WKQ FMN 7.58123
90 4CBU ATP 7.58123
91 5XET ME8 7.94224
92 2VUT NAD 7.94224
93 1EC9 XYH 8.30325
94 4QYS PLP SEP 8.66426
95 5SVV FMN 8.75912
96 5LUN ARG 9.02527
97 5LUN OGA 9.02527
98 2QDT I38 9.29368
99 1L2T ATP 9.3617
100 2Q8E OGA 9.38628
101 2YBP 2HG 9.38628
102 2OS2 OGA 9.38628
103 2P5B OGA 9.38628
104 4OYA 1VE 9.74729
105 6GQM F8H 9.74729
106 4Y9J FAD 10.4693
107 4DHY GLC 10.8742
108 3T50 FMN 10.9375
109 2PR5 FMN 12.1212
110 3NBC LAT 12.1622
111 1QAW TRP 12.1622
112 5DQ8 FLF 12.5
113 1RM6 PCD 12.9964
114 1VHN FMN 12.9964
115 2Z6D FMN 13.0769
116 4PW9 MSS 13.7184
117 3VBK COA 14.6341
118 2XTS MTE 15.122
119 5MUA GAL 15.3846
120 1V5Y 4HC 17.5115
121 1V5Y FMN 17.5115
122 3IWD M2T 17.6471
123 1BQ4 BHC 17.8862
124 3P7N FMN 18.2171
125 2ZQO NGA 23.8462
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