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Receptor
PDB id Resolution Class Description Source Keywords
2F2H 1.95 Å EC: 3.-.-.- STRUCTURE OF THE YICI THIOSUGAR MICHAELIS COMPLEX ESCHERICHIA COLI BETA8ALPHA8 BARREL HYDROLASE
Ref.: EXPANDING THE THIOGLYCOLIGASE STRATEGY TO THE SYNTH ALPHA-LINKED THIOGLYCOSIDES ALLOWS STRUCTURAL INVES OF THE PARENT ENZYME/SUBSTRATE COMPLEX J.AM.CHEM.SOC. V. 128 2202 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3024;
A:3028;
A:3029;
B:3025;
B:3026;
C:3023;
C:3027;
C:3030;
D:3031;
D:3032;
E:3033;
E:3035;
F:3022;
F:3034;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MPO B:3010;
C:3011;
D:3012;
E:3013;
F:3014;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
209.263 C7 H15 N O4 S C1COC...
SO4 A:3008;
B:3006;
C:3005;
D:3002;
E:3004;
E:3009;
F:3001;
F:3003;
F:3007;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
XTG A:3015;
B:3016;
C:3017;
D:3018;
E:3019;
F:3020;
F:3021;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
Ki = 2 uM
449.43 C17 H23 N O11 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F2H 1.95 Å EC: 3.-.-.- STRUCTURE OF THE YICI THIOSUGAR MICHAELIS COMPLEX ESCHERICHIA COLI BETA8ALPHA8 BARREL HYDROLASE
Ref.: EXPANDING THE THIOGLYCOLIGASE STRATEGY TO THE SYNTH ALPHA-LINKED THIOGLYCOSIDES ALLOWS STRUCTURAL INVES OF THE PARENT ENZYME/SUBSTRATE COMPLEX J.AM.CHEM.SOC. V. 128 2202 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 2F2H Ki = 2 uM XTG C17 H23 N O11 S c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2F2H Ki = 2 uM XTG C17 H23 N O11 S c1cc(ccc1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 2F2H Ki = 2 uM XTG C17 H23 N O11 S c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XTG; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 XTG 1 1
2 GAL NPO 0.577465 0.862069
3 147 0.577465 0.862069
4 PNW 0.577465 0.862069
5 PNA 0.577465 0.862069
6 MBE 0.577465 0.862069
7 PNG 0.577465 0.862069
8 NBZ GLA 0.577465 0.862069
9 NSQ 0.539474 0.71831
10 KHP 0.535211 0.8
11 NGB 0.488095 0.896552
12 NPJ 0.470588 0.896552
13 RCB 0.45977 0.896552
14 C3G 0.443038 0.745763
15 XYS XYS NPO 0.435294 0.912281
16 PNJ 0.419753 0.793651
17 GAA 0.414634 0.847458
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5E1Q LAT GLA 1.98473
2 4CQB MLI 2.36407
3 4LS3 HIS 2.4024
4 2YFO GAL 2.5
5 2YFO GLA 2.5
6 2XN2 GLA 2.59563
7 4BIX ADP 2.68456
8 3S5Y DGJ 2.76382
9 3T7V MD0 3.14286
10 2C6Q NDP 3.4188
11 1GZ4 FUM 3.44828
12 1KTC NGA 3.7037
13 4EKQ NPO 3.74332
14 3H55 GLA 4
15 3VSV XYP 4.07523
16 1GJW MAL 4.3956
17 1PVN MZP 5.58511
18 5J5R IMP 5.65553
19 5J5R 6G1 5.65553
20 1LT3 GAL BGC 5.82524
21 4UDK BMA 6.91643
22 5XQW 8EU 7.109
23 5OFI 9TQ 7.37705
24 1UAS GLA 7.45856
25 4JWK CTN 8.29016
26 5AIG VPR 8.8
27 6GVD FDK 13.5652
28 4AMW 5DI 21.0867
29 5DKY NOJ 24.9677
30 5NN6 MIG 26.7788
31 2XVL PXN 27.0375
32 3L4U DSK 28.7193
33 3WEO ACR GLC GLC GLC GLC 28.7193
34 5X7Q BGC 29.8836
35 5HJO XD3 30.7891
36 5H9O GLC 30.7891
37 4B9Z ACR 33.3765
38 3LPP KTL 34.1527
39 5AEE NSQ 35.5685
40 4XPQ FUL 35.9722
41 5F7U GLC GLC GLC 37.2574
Pocket No.: 2; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 3PMA SCR 4.2471
3 3ANY 2A3 8.74525
4 2XUM OGA 13.467
5 6ASZ GLN THR ALA ARG M3L SER 23.1884
Pocket No.: 3; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1IGW PYR 2.53456
2 3N2O AG2 2.58732
3 3BLI PYR 2.96736
4 6FOF LAT 5.10204
5 1Q19 SSC 5.36779
6 1KJ1 MAN 8.25688
7 3EMZ HXH 12.9909
8 1GYM MYG 14.7651
Pocket No.: 4; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4R9F BMA BMA 2.01342
2 5E9G GLV 2.14286
3 1O68 KIV 2.54545
4 3R9V DXC 2.7972
5 5D6T NGA 4.41176
Pocket No.: 5; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 76
This union binding pocket(no: 5) in the query (biounit: 2f2h.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3IGO ANP 1.02881
2 3RHJ NAP 1.74081
3 5YSS NAD 1.95312
4 6DQU GLY ILE ILE ASN THR LEU 2.07547
5 1OTH PAO 2.18069
6 5XDT MB3 2.27273
7 2WME NAP 2.44898
8 1EZ0 NAP 2.54902
9 6AMI TRP 2.77778
10 3VHE 42Q 2.78552
11 3HQP FDP 2.80561
12 4KCT FDP 2.80561
13 4ASE AV9 2.83286
14 4WZA ADP 3.25671
15 4WZA ACP 3.25671
16 4H3Q ANP 3.31492
17 5W4W 9WG 3.32326
18 4NJH SAM 3.47826
19 4NJH 2K8 3.47826
20 2Q2V NAD 3.52941
21 5T8U LPA 3.61111
22 4H2D FMN 3.63636
23 5ZQS XYP 3.69686
24 5VC5 96M 3.80623
25 6GW1 CHO 3.82166
26 4MZU COA 3.84615
27 2CYC TYR 4
28 4DHY GLC 4.05117
29 5L13 6ZE 4.0619
30 1O9J NAD 4.19162
31 3BY9 SIN 4.23077
32 2ZAT NAP 4.23077
33 1OPK P16 4.24242
34 3UDZ ADP 4.25963
35 3Q60 ATP 4.31267
36 1VM6 NAD 4.38596
37 3TCT 3MI 4.72441
38 4DXD 9PC 4.79798
39 5T67 JHZ 4.80769
40 2NU8 COA 4.86111
41 1T36 U 5.04528
42 1OBV FMN 5.32544
43 5LRT ADP 5.70866
44 1Z08 GNP 5.88235
45 5U61 7WG 5.88235
46 2P1O IHP 6.25
47 2P1O NLA 6.25
48 2P1M IHP 6.25
49 2DXU BT5 6.38298
50 1WPY BTN 6.38298
51 1S68 AMP 6.4257
52 1NJR XYL 6.69014
53 1EQ2 NAP 6.77419
54 1IYE PGU 7.11974
55 1LZR NAG NAG NAG NAG 7.69231
56 1RP0 AHZ 7.74648
57 5XK9 GST 7.75862
58 5XK9 DMA 7.75862
59 5XFV FMN 7.78443
60 2W1A TSA 8.88889
61 4XYM COA 9.13043
62 4IEN GDP 9.20245
63 1NB9 RBF 9.52381
64 1NB9 ADP 9.52381
65 5BW4 SAM 9.73783
66 1MDC PLM 9.84848
67 2OYS FMN 9.91736
68 4UYE 9F9 11.0169
69 2WSB NAD 11.4173
70 3QWI NAP 12.963
71 2GND MAN MMA 13.0952
72 2PHW MAN MAN 13.0952
73 2PHF MAN MAN 13.0952
74 2PHR MAN MAN 13.0952
75 4K49 HFQ 13.9706
76 2VUT NAD 18.6047
Pocket No.: 6; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 27
This union binding pocket(no: 6) in the query (biounit: 2f2h.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6C4A PYR 1.35747
2 5WZN A2G 1.40625
3 4C1K PEP 1.52672
4 3EQO LGC 2.24274
5 1O5Q PYR 2.29508
6 1F1V DHY 2.47678
7 1J3R 6PG 2.63158
8 3R6U CHT 2.8169
9 1QPR PPC 2.8169
10 4TQ3 GPP 3.30033
11 5OKL PAM 3.58362
12 4POS NAG SIA GAL 3.59712
13 4Z1D PEP 3.62319
14 5WS9 OXL 3.78947
15 5GNX BGC 3.85439
16 5UN9 NHT 4.16667
17 3WYW GSH 5.09259
18 1Y9Q MED 6.25
19 4W6Z ETF 6.34006
20 5NBW 8SK 7.00935
21 1MEX RAC 7.04225
22 2ET1 GLV 8.45771
23 1OIJ AKG 8.63787
24 1NC2 DOE 9.95475
25 1M3U KPL 10.2273
26 2P7Q GG6 21.8045
27 4M1U A2G MBG 24.2857
Pocket No.: 7; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 2f2h.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4Z0G 5GP 1.93705
2 1EKO NAP 4.44444
3 1EKO I84 4.44444
4 5UR1 YY9 5.46624
5 5YIF 8VR 5.47368
6 3X01 AMP 8.6514
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