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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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 2VVQ - R10 C5 H11 O9 P C([C@H]([C....
4 2VVO ic50 = 2 mM A6P C6 H13 O9 P C([C@@H]1[....
5 2VVP - R52 C5 H11 O8 P C([C@H]([C....
6 2BES Ki = 0.057 mM RES C4 H10 N O8 P C([C@H]([C....
7 2BET Ki = 1.7 mM DEZ C4 H9 O8 P C([C@H]([C....
8 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
9 3K8C - RES C4 H10 N O8 P C([C@H]([C....
10 3K7S - R52 C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: R52; Similar ligands found: 44
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 GOS 0.606061 0.941176
7 A5P 0.540541 0.861111
8 DX5 0.540541 0.861111
9 LXP 0.540541 0.861111
10 LX1 0.540541 0.885714
11 S6P 0.526316 0.885714
12 LG6 0.5 0.970588
13 HG3 0.5 0.852941
14 DG6 0.5 0.837838
15 6PG 0.5 0.970588
16 TX4 0.5 0.673913
17 R10 0.487805 0.970588
18 PA5 0.487805 0.970588
19 LRY 0.479167 0.767442
20 AGP 0.47619 0.72093
21 M6R 0.47619 0.72093
22 TG6 0.465116 0.942857
23 F6R 0.465116 0.942857
24 G3H 0.459459 0.909091
25 FQ8 0.454545 0.888889
26 H4P 0.446809 0.744186
27 2FP 0.444444 0.970588
28 PAN 0.444444 0.717391
29 P6F 0.444444 0.970588
30 I22 0.444444 0.942857
31 P6T 0.444444 0.970588
32 KD0 0.434783 0.970588
33 9C2 0.434783 0.702128
34 5SP 0.418605 0.916667
35 5RP 0.418605 0.916667
36 HMS 0.418605 0.916667
37 52L 0.416667 0.733333
38 DEZ 0.414634 0.970588
39 DER 0.414634 0.970588
40 PAI 0.411765 0.727273
41 G3P 0.405405 0.828571
42 1GP 0.405405 0.828571
43 DXP 0.404762 0.885714
44 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 with APoc: 128
This union binding pocket(no: 1) in the query (biounit: 3k7s.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4CSD MFU None
2 4WG0 CHD None
3 4J7U YTZ 0.558659
4 4J7U NAP 0.558659
5 6F5W KG1 1.11732
6 4IY7 KOU 1.67598
7 2BNE U5P 1.67598
8 4IYO 0JO 1.67598
9 4IY7 0JO 1.67598
10 1Z83 AP5 1.67598
11 1PA9 CSN 1.67598
12 3ZVS MLI 1.875
13 5GVR LMR 2.23464
14 5M3Z NLE 2.23464
15 2ISJ FMN 2.23464
16 6BYF CIT 2.35294
17 4D52 GXL 2.7933
18 2BNF UTP 2.7933
19 3O5X JZG 2.7933
20 1L7N AF3 2.7933
21 5G3N X28 2.7933
22 1CF2 NAP 2.7933
23 2PWY SAH 2.7933
24 3F81 STT 3.35196
25 1QF5 GDP 3.35196
26 1QF5 RPL 3.35196
27 4AVB ACO 3.35196
28 4GE6 B26 3.35196
29 1JT1 MCO 3.35196
30 6EQS BV8 3.35196
31 3II1 BGC 3.35196
32 3LN9 FLC 3.59712
33 3BP1 GUN 3.91061
34 3B9Q MLI 3.91061
35 5L3R GCP 3.91061
36 1OHE ACE ALA SEP PRO 3.91061
37 2XVF FAD 3.91061
38 3QVP FAD 3.91061
39 5GWT NAD 3.91061
40 5GWT SIN 3.91061
41 5THY SAH 3.91061
42 2ZIF SAM 3.91061
43 4PPF FLC 3.91061
44 2IMG MLT 3.97351
45 4WOH 4NP 4.21687
46 1RRC ADP 4.46927
47 4UTG ANP 4.46927
48 5X2Z 3LM 4.46927
49 4EA7 JB2 4.46927
50 4EA7 COA 4.46927
51 4Y9J FAD 4.46927
52 3UMV FAD 4.46927
53 2CNE DFJ 4.46927
54 5X30 4LM 4.46927
55 5MW4 5JU 4.46927
56 2Q8M AMP 5.02793
57 5IDM ANP 5.02793
58 3UDG TMP 5.02793
59 3OZG SSI 5.02793
60 1JGS SAL 5.07246
61 3RGQ 5P5 5.12821
62 1QNF FAD 5.58659
63 2YCH ATP 5.58659
64 1O5O U5P 5.58659
65 3WQT ANP 5.58659
66 5A89 ADP 5.76923
67 5A89 FMN 5.76923
68 1Y7I SAL 5.97015
69 6AMI TRP 6.14525
70 3QH2 3NM 6.14525
71 6AM8 PLT 6.14525
72 1LYB IVA VAL VAL STA ALA STA 6.14525
73 6MDE MEV 6.14525
74 6AM8 TRP 6.14525
75 1JBW ACQ 6.14525
76 1E5F PLP 6.14525
77 5EO8 TFU 6.14525
78 1PVN MZP 6.14525
79 1WLE SRP 6.14525
80 6F7X MFU 6.66667
81 3HDY GDU 6.70391
82 3HDY FAD 6.70391
83 3HDY FDA 6.70391
84 1TD2 PXL 6.70391
85 3OU2 SAH 6.70391
86 5UY8 AMZ 7.26257
87 2A2C ADP 7.74059
88 2A2C NG1 7.74059
89 2RGX AP5 7.82123
90 4B7X NAP 7.82123
91 1RYI FAD 7.82123
92 1RYI GOA 7.82123
93 3TLJ SAH 7.82123
94 3LF0 ATP 7.89474
95 4KYQ FLC 8.37989
96 5A3B APR 8.37989
97 5TCI MLI 8.37989
98 2AWN ADP 8.93855
99 1RJ9 GCP 9.49721
100 5DOZ NDP 9.49721
101 5XVG 8FX 9.49721
102 6HOY TSN 9.49721
103 5F3I 5UJ 9.49721
104 4Z24 FAD 9.49721
105 3R6U CHT 9.49721
106 4HE2 AMP 10.0559
107 3MB5 SAM 10.0559
108 3ZEI AWH 10.0559
109 3C3Y SAH 10.6145
110 4YRY NAD 11.1732
111 3NC9 TR3 11.1732
112 4EHU ANP 11.1732
113 2OGA PGU 11.7318
114 6M8N MLI 11.7318
115 3HB5 NAP 11.7318
116 4C3Y FAD 11.7318
117 5G5G MCN 12.2905
118 1B8U OAA 12.8492
119 1V0C ACO 13.4078
120 1V0C KNC 13.4078
121 3S5W ONH 13.9665
122 5EOU ATP 14.5161
123 1L5Y BEF 14.8387
124 3QLM PLM 16.9355
125 2AJ4 ANP 17.3184
126 1W62 PYC 17.3184
127 3KC1 2T6 20.1117
128 1JG3 ADN 21.7877
Pocket No.: 2; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1G55 SAH None
2 1KQN NAD 2.23464
3 1OVD FMN 2.7933
4 1OVD ORO 2.7933
5 6MFL OPV 2.7933
6 2B96 ANN 3.25203
7 2XK9 XK9 3.35196
8 5XFV FMN 3.35196
9 4JLZ UTP 3.35196
10 1M7Y PPG 3.91061
11 3U6W KIV 3.91061
12 3VP6 HLD 3.91061
13 2HW1 ANP 4.46927
14 1RLZ NAD 5.02793
15 1VBJ NAP 5.02793
16 4MO2 FAD 5.58659
17 4OTH DRN 5.58659
18 3ISN EDM 6.14525
19 5E72 SAM 7.26257
20 1XG4 ICT 8.93855
21 1NV8 SAM 8.93855
22 5JBE GLC GLC GLC GLC GLC 8.93855
23 3PPQ CHT 9.49721
24 4XYM COA 10.0559
25 2IVN ANP 10.0559
26 6FAA ADP 10.6145
27 3O9Z AKG 11.1732
28 3O9Z NAD 11.1732
29 4WZH FMN 11.7318
30 4QTU SAM 11.8519
31 5XKT GNP 12
32 5L3S GNP 12.8492
33 1KKR 2AS 12.8492
34 4D9M 0JO 13.4078
35 5ZCO PEK 16.3265
36 1Y75 NAG 21.1864
37 3BGD SAH 21.229
Pocket No.: 3; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2RGJ FAD 1.67598
2 2CJF RP4 2.54777
3 2Q2Y MKR 3.35196
4 2Q2Y ADP 3.35196
5 1J0D 5PA 5.58659
6 1I1N SAH 6.14525
7 3OA2 NAD 8.37989
8 1NV8 MEQ 8.93855
9 2HMT NAI 9.02778
10 2GAG FAD 10.6145
11 2C6Q NDP 10.6145
12 5FOM A2H 11.1732
13 1IG3 VIB 11.7318
14 2C49 ADN 12.8492
15 2DYR PEK 16.3265
Pocket No.: 4; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4CZ1 VNJ 5.58659
2 1OYB HBA 7.26257
3 1ZPT FAD 10.0559
4 5Z84 PEK 16.3265
5 3BGD PM6 21.229
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