Receptor
PDB id Resolution Class Description Source Keywords
3K7S 1.9 Å EC: 5.3.1.6 COMPLEX OF TRYPANOSOMA CRUZI RIBOSE 5-PHOSPHATE ISOMERASE TY RIBOSE 5-PHOSPHATE TRYPANOSOMA CRUZI PENTOSE PHOSPHATE PATHWAY TYPE B RIBOSE 5-PHOSPHATE ISOMERA(RPIB) R5P ISOMERASE
Ref.: STRUCTURES OF TYPE B RIBOSE 5-PHOSPHATE ISOMERASE F TRYPANOSOMA CRUZI SHED LIGHT ON THE DETERMINANTS OF SPECIFICITY IN THE STRUCTURAL FAMILY. FEBS J. V. 278 793 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R52 A:160;
B:160;
C:160;
D:160;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
230.11 C5 H11 O8 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K7S 1.9 Å EC: 5.3.1.6 COMPLEX OF TRYPANOSOMA CRUZI RIBOSE 5-PHOSPHATE ISOMERASE TY RIBOSE 5-PHOSPHATE TRYPANOSOMA CRUZI PENTOSE PHOSPHATE PATHWAY TYPE B RIBOSE 5-PHOSPHATE ISOMERA(RPIB) R5P ISOMERASE
Ref.: STRUCTURES OF TYPE B RIBOSE 5-PHOSPHATE ISOMERASE F TRYPANOSOMA CRUZI SHED LIGHT ON THE DETERMINANTS OF SPECIFICITY IN THE STRUCTURAL FAMILY. FEBS J. V. 278 793 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3K8C - RES C4 H10 N O8 P C([C@H]([C....
2 3K7S - R52 C5 H11 O8 P C([C@H]([C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3K8C - RES C4 H10 N O8 P C([C@H]([C....
2 3K7S - R52 C5 H11 O8 P C([C@H]([C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 2VVP - R52 C5 H11 O8 P C([C@H]([C....
4 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
5 3K8C - RES C4 H10 N O8 P C([C@H]([C....
6 3K7S - R52 C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: R52; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 R5P 1 1
2 R52 1 1
3 G6Q 0.722222 1
4 E4P 0.647059 0.939394
5 M2P 0.606061 0.941176
6 A5P 0.540541 0.861111
7 DX5 0.540541 0.861111
8 LXP 0.540541 0.861111
9 LX1 0.540541 0.885714
10 S6P 0.526316 0.885714
11 HG3 0.5 0.852941
12 LG6 0.5 0.970588
13 6PG 0.5 0.970588
14 TX4 0.5 0.673913
15 DG6 0.5 0.837838
16 PA5 0.487805 0.970588
17 R10 0.487805 0.970588
18 LRY 0.479167 0.767442
19 M6R 0.47619 0.72093
20 AGP 0.47619 0.72093
21 TG6 0.465116 0.942857
22 F6R 0.465116 0.942857
23 G3H 0.459459 0.909091
24 H4P 0.446809 0.744186
25 I22 0.444444 0.942857
26 P6T 0.444444 0.970588
27 PAN 0.444444 0.717391
28 2FP 0.444444 0.970588
29 P6F 0.444444 0.970588
30 KD0 0.434783 0.970588
31 5RP 0.418605 0.916667
32 5SP 0.418605 0.916667
33 HMS 0.418605 0.916667
34 52L 0.416667 0.733333
35 DER 0.414634 0.970588
36 DEZ 0.414634 0.970588
37 PAI 0.411765 0.727273
38 G3P 0.405405 0.828571
39 1GP 0.405405 0.828571
40 DXP 0.404762 0.885714
41 XDP 0.4 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 3k7s.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X8O AP5 0.03638 0.41033 None
2 2BNE U5P 0.009475 0.41658 1.67598
3 4IYO 0JO 0.008929 0.41609 1.67598
4 1Z83 AP5 0.03669 0.40062 1.67598
5 1PA9 CSN 0.01312 0.40021 1.67598
6 3O5X JZG 0.004538 0.41976 2.7933
7 2BNF UTP 0.01516 0.41126 2.7933
8 5G3N X28 0.01789 0.40305 2.7933
9 1CF2 NAP 0.02568 0.40257 2.7933
10 2PWY SAH 0.02348 0.40033 2.7933
11 3F81 STT 0.0003423 0.51444 3.35196
12 1QF5 GDP 0.02856 0.41993 3.35196
13 4AVB ACO 0.01061 0.41896 3.35196
14 4GE6 B26 0.0141 0.40976 3.35196
15 3RIY NAD 0.03193 0.40147 3.35196
16 3B9Q MLI 0.005805 0.42362 3.91061
17 3B1F NAD 0.02937 0.41928 3.91061
18 3B8X G4M 0.01877 0.41781 3.91061
19 3QVP FAD 0.04568 0.40586 3.91061
20 5THY SAH 0.01679 0.40441 3.91061
21 2ZIF SAM 0.0164 0.40321 3.91061
22 2IMG MLT 0.00073 0.40526 3.97351
23 4EA7 JB2 0.04495 0.40373 4.46927
24 5W8V 9YP 0.02034 0.40343 4.46927
25 3UMV FAD 0.02666 0.40175 4.46927
26 2CNE DFJ 0.04184 0.40174 4.46927
27 5X30 4LM 0.01538 0.40094 4.46927
28 5MW4 5JU 0.03976 0.40092 4.46927
29 2Q8M AMP 0.00358 0.4246 5.02793
30 5IDM ANP 0.01004 0.40988 5.02793
31 3OZG SSI 0.01421 0.40064 5.02793
32 1JGS SAL 0.004901 0.41485 5.07246
33 2YCH ATP 0.01515 0.40822 5.58659
34 1O5O U5P 0.0101 0.40338 5.58659
35 3WQT ANP 0.0202 0.40046 5.58659
36 5A89 FMN 0.01485 0.43002 5.76923
37 5A89 ADP 0.01485 0.43002 5.76923
38 5IXJ THR 0.004451 0.44492 6.14525
39 1LYB IVA VAL VAL STA ALA STA 0.017 0.41292 6.14525
40 1JBW ACQ 0.0323 0.40237 6.14525
41 3HDY GDU 0.02864 0.42803 6.70391
42 3HDY FDA 0.04072 0.41959 6.70391
43 3HDY FAD 0.04121 0.4193 6.70391
44 2P8O BVA 0.02866 0.41319 6.87023
45 1PKX XMP 0.01633 0.40661 7.26257
46 2RGX AP5 0.02489 0.41732 7.82123
47 3LF0 ATP 0.00782 0.42236 7.89474
48 4KYQ FLC 0.005774 0.42143 8.37989
49 5A3B APR 0.01782 0.41056 8.37989
50 1RJ9 GCP 0.02538 0.41777 9.49721
51 4Z24 FAD 0.04796 0.40391 9.49721
52 5F3I 5UJ 0.02712 0.40266 9.49721
53 3MB5 SAM 0.01799 0.40607 10.0559
54 3ZEI AWH 0.02764 0.40348 10.0559
55 3C3Y SAH 0.01683 0.40267 10.6145
56 4YRY NAD 0.03513 0.41434 11.1732
57 4EHU ANP 0.02138 0.40235 11.1732
58 2OGA PGU 0.01144 0.41257 11.7318
59 5G5G MCN 0.02752 0.41126 12.2905
60 1B8U OAA 0.03281 0.40313 12.8492
61 5EOU ATP 0.01597 0.40547 14.5161
62 2AJ4 ANP 0.01281 0.40846 17.3184
63 1W62 PYC 0.005218 0.40257 17.3184
64 3KC1 2T6 0.00758 0.41769 20.1117
65 1JG3 ADN 0.02887 0.40251 21.7877
Pocket No.: 2; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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