Receptor
PDB id Resolution Class Description Source Keywords
4R74 1.93 Å NON-ENZYME: TRANSPORT STRUCTURE OF THE PERIPLASMIC BINDING PROTEIN AFUA FROM ACTIN PLEUROPNEUMONIAE (EXOGENOUS FRUCTOSE-6-PHOSPHATE BOUND) ACTINOBACILLUS PLEUROPNEUMONIAE ABC TRANSPORTER SUGAR TRANSPORTER GLUCOSE-6-PHOSPHATE FRUPHOSPHATE SEDOHEPTULOSE-7-PHOSPHATE TRANSPORT PROTEIN
Ref.: ACTIVE TRANSPORT OF PHOSPHORYLATED CARBOHYDRATES PR INTESTINAL COLONIZATION AND TRANSMISSION OF A BACTE PATHOGEN. PLOS PATHOG. V. 11 05107 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRS B:407;
B:405;
B:406;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
GOL C:404;
C:402;
A:404;
C:407;
B:403;
C:405;
A:402;
D:403;
B:404;
C:403;
D:405;
D:402;
C:408;
A:405;
C:406;
A:403;
B:402;
D:404;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
F6P A:401;
D:401;
C:401;
B:401;
Valid;
Valid;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Kd = 8 nM
260.136 C6 H13 O9 P C([C@...
MG B:408;
D:407;
D:406;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R74 1.93 Å NON-ENZYME: TRANSPORT STRUCTURE OF THE PERIPLASMIC BINDING PROTEIN AFUA FROM ACTIN PLEUROPNEUMONIAE (EXOGENOUS FRUCTOSE-6-PHOSPHATE BOUND) ACTINOBACILLUS PLEUROPNEUMONIAE ABC TRANSPORTER SUGAR TRANSPORTER GLUCOSE-6-PHOSPHATE FRUPHOSPHATE SEDOHEPTULOSE-7-PHOSPHATE TRANSPORT PROTEIN
Ref.: ACTIVE TRANSPORT OF PHOSPHORYLATED CARBOHYDRATES PR INTESTINAL COLONIZATION AND TRANSMISSION OF A BACTE PATHOGEN. PLOS PATHOG. V. 11 05107 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4R75 Kd = 57 nM S7P C7 H15 O10 P C([C@H]([C....
2 4R73 Kd = 23 nM G6P C6 H13 O9 P C([C@@H]1[....
3 4R74 Kd = 8 nM F6P C6 H13 O9 P C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4R75 Kd = 57 nM S7P C7 H15 O10 P C([C@H]([C....
2 4R73 Kd = 23 nM G6P C6 H13 O9 P C([C@@H]1[....
3 4R74 Kd = 8 nM F6P C6 H13 O9 P C([C@@H]1[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4R75 Kd = 57 nM S7P C7 H15 O10 P C([C@H]([C....
2 4R73 Kd = 23 nM G6P C6 H13 O9 P C([C@@H]1[....
3 4R74 Kd = 8 nM F6P C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F6P; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 TA6 1 1
2 F6P 1 1
3 AFP 0.666667 0.954545
4 FBP 0.666667 0.954545
5 SF6 0.564103 0.744186
6 PSV 0.564103 0.744186
7 FRU 0.564103 0.744186
8 SF9 0.564103 0.744186
9 LFR 0.564103 0.744186
10 FDP 0.55102 0.954545
11 F1X 0.531915 1
12 LBS 0.490566 0.755556
13 0UB 0.464286 0.755556
14 S7P 0.444444 0.976744
15 AHG 0.431818 0.886364
16 SUP 0.40625 0.913043
17 ABF 0.404255 0.906977
18 RP5 0.404255 0.906977
19 HSX 0.404255 0.906977
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R74; Ligand: F6P; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4r74.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TE2 PGA 0.005054 0.44509 1.76991
2 3QPB URA 0.02568 0.40244 1.77305
3 1F8I GLV 0.02025 0.4108 1.86916
4 1YXM ADE 0.02514 0.40154 1.9802
5 5M04 GDP 0.02467 0.40006 2.18069
6 2H92 C5P 0.01158 0.40449 2.28311
7 2JG1 TA6 0.003438 0.43809 2.49221
8 5CXX FER 0.01678 0.40059 2.90909
9 4OSP 2V4 0.0274 0.40182 3.04183
10 2QFY AKG 0.0171 0.42482 3.11526
11 1PIE GLA 0.02015 0.41014 3.42679
12 1WDN GLN 0.01898 0.4058 3.53982
13 2A9G ARG 0.009675 0.41614 3.73832
14 1CZA GLC 0.02229 0.40228 3.73832
15 3LGS ADE 0.01162 0.42322 3.74532
16 4XDA RIB 0.02009 0.40058 4.20712
17 4HDK 13X 0.004773 0.441 4.28571
18 4MIG G3F 0.02603 0.40125 4.98442
19 3UYW TAU 0.008903 0.4311 5.60748
20 1Z17 ILE 0.02503 0.40482 5.60748
21 3LL5 IP8 0.02724 0.40044 5.919
22 1IK4 PGH 0.009488 0.41243 5.92105
23 2HT6 GDP 0.01699 0.40822 6.32184
24 1IGW PYR 0.02651 0.40426 7.47664
25 4OUE IPT 0.02381 0.40203 8.09969
26 3WWC BUA 0.02542 0.40454 9.03427
27 2QRY TPS 0.001002 0.44478 9.65732
28 1IXI 2HP 0.000131 0.52516 9.96885
29 2QMC GTB 0.01526 0.40644 13.8298
Pocket No.: 2; Query (leader) PDB : 4R74; Ligand: F6P; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 4r74.bio4) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T5C ADP 0.02983 0.40056 2.18069
2 2JGV ADP 0.01223 0.41 2.49221
3 1WDI CIT 0.01212 0.41753 2.80374
4 1US5 GLU 0.007069 0.41292 3.18471
5 5TG5 JW8 0.018 0.4065 3.26531
6 4BQS K2Q 0.01294 0.4088 3.97727
7 2CZL TLA 0.01463 0.40998 4.77941
8 1FEC FAD 0.02376 0.40998 6.85358
9 3B6O TMP 0.01688 0.40743 7.69231
10 4M8D 23J 0.02314 0.40045 9.12547
11 3R75 PYR 0.01985 0.40669 9.65732
12 4OUJ LBT 0.02536 0.40922 10.0977
13 1LES GLC FRU 0.01193 0.40315 11.5385
14 2GNB MAN 0.01498 0.40154 12.3016
Pocket No.: 3; Query (leader) PDB : 4R74; Ligand: F6P; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 4r74.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JG3 ADN 0.005241 0.401 2.55319
2 2HFK E4H 0.009706 0.41965 2.82132
3 3TK1 GDP 0.02109 0.40251 6.54206
4 3AFN NAP 0.0186 0.40301 6.58915
5 3KIH GDL 0.02244 0.40113 11.3402
6 4USI AKG 0.02222 0.40221 15.5844
Pocket No.: 4; Query (leader) PDB : 4R74; Ligand: F6P; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 4r74.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DCP HBI 0.01591 0.4068 None
2 3I7S PYR 0.01464 0.40811 1.71233
3 1W8S FBP 0.01371 0.40107 3.04183
4 3HQP OXL 0.02629 0.40083 3.11526
5 1CT9 AMP 0.01708 0.40403 3.73832
6 2F5X ASP 0.01923 0.4098 3.84615
7 2DVZ GLU 0.01931 0.40143 4.4586
8 2ZUV NDG 0.02757 0.40169 5.29595
9 1I7Q PYR 0.02898 0.40148 5.69948
10 1T9D P22 0.02606 0.40296 6.54206
11 4QM7 GTP 0.01398 0.40831 7.60234
12 2V2G BEZ 0.03163 0.40407 9.44206
13 4EFH ADP 0.009305 0.40174 12.1212
14 5GJC ATP 0.01192 0.4117 13.0841
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