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 = 6.3 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 (2D)
Ligand no: 1; Ligand: R52; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 R52 1 1
2 R5P 1 1
3 G6Q 0.722222 1
4 E4P 0.647059 0.939394
5 GOS 0.606061 0.941176
6 M2P 0.606061 0.941176
7 DX5 0.540541 0.861111
8 A5P 0.540541 0.861111
9 LX1 0.540541 0.885714
10 LXP 0.540541 0.861111
11 S6P 0.526316 0.885714
12 6PG 0.5 0.970588
13 LG6 0.5 0.970588
14 TX4 0.5 0.673913
15 HG3 0.5 0.852941
16 DG6 0.5 0.837838
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 P6F 0.444444 0.970588
28 PAN 0.444444 0.717391
29 2FP 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 HMS 0.418605 0.916667
36 5RP 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 Ligands (3D)
Ligand no: 1; Ligand: R52; Similar ligands found: 158
No: Ligand Similarity coefficient
1 RES 0.9938
2 HC4 0.9175
3 PLP 0.9174
4 4NP 0.9174
5 4TP 0.9170
6 YI6 0.9166
7 HSX 0.9156
8 9GB 0.9127
9 A6P 0.9116
10 0F3 0.9092
11 AZM 0.9090
12 GGG 0.9068
13 PMV 0.9062
14 EUE 0.9046
15 S0W 0.9042
16 SG3 0.9041
17 PNP 0.9041
18 E8U 0.9039
19 MP5 0.9029
20 RYV 0.9025
21 STT 0.9012
22 P9E 0.9011
23 P81 0.9004
24 PTB 0.8984
25 GLY GLY GLY 0.8977
26 2JJ 0.8976
27 D5X 0.8975
28 UA5 0.8970
29 ZEC 0.8968
30 HPP 0.8961
31 STX 0.8960
32 HSA 0.8949
33 3W8 0.8949
34 GRF 0.8949
35 3VS 0.8929
36 4FE 0.8924
37 5LD 0.8923
38 MRU 0.8921
39 RP3 0.8917
40 5OO 0.8911
41 PLR 0.8911
42 M1T 0.8911
43 5OY 0.8910
44 ENO 0.8909
45 BL0 0.8908
46 ATX 0.8907
47 S0E 0.8904
48 M3L 0.8901
49 4CM 0.8898
50 F1P 0.8890
51 BCH 0.8888
52 3W3 0.8879
53 3W6 0.8879
54 P80 0.8878
55 EGV 0.8877
56 EFF 0.8874
57 CFA 0.8873
58 1X4 0.8869
59 LO1 0.8865
60 G6P 0.8861
61 IS2 0.8861
62 VFG 0.8860
63 11C 0.8857
64 N4E 0.8855
65 2QC 0.8847
66 D6P 0.8838
67 PC 0.8835
68 14W 0.8833
69 LUQ 0.8833
70 AES 0.8832
71 M6P 0.8829
72 PMP 0.8828
73 JQ5 0.8827
74 7UC 0.8826
75 5O6 0.8821
76 4BY 0.8814
77 8SZ 0.8811
78 F4K 0.8802
79 5DL 0.8800
80 AHC 0.8798
81 F6P 0.8797
82 C82 0.8791
83 EZL 0.8790
84 QIV 0.8786
85 OQC 0.8785
86 EPE 0.8783
87 DHM 0.8782
88 K4V 0.8780
89 ZZU 0.8778
90 SSC 0.8778
91 PPT 0.8776
92 IPE 0.8774
93 7MW 0.8774
94 1AE 0.8772
95 GHQ 0.8761
96 DZA 0.8754
97 6FG 0.8753
98 3ZB 0.8752
99 8EU 0.8748
100 UNJ 0.8745
101 88L 0.8741
102 NK5 0.8731
103 ABF 0.8720
104 2OR 0.8717
105 4JE 0.8707
106 4CF 0.8705
107 1FD 0.8703
108 2FM 0.8701
109 492 0.8693
110 2NP 0.8692
111 LGT 0.8690
112 1FE 0.8688
113 MF3 0.8686
114 YIP 0.8681
115 EE8 0.8678
116 8V8 0.8678
117 HPO 0.8678
118 F02 0.8677
119 MES 0.8676
120 JBZ 0.8670
121 DA3 0.8662
122 UN1 0.8661
123 TEG 0.8659
124 GB4 0.8648
125 TA6 0.8646
126 1HS 0.8642
127 4BF 0.8636
128 3VQ 0.8633
129 C26 0.8627
130 PSJ 0.8626
131 0NX 0.8623
132 0A1 0.8622
133 RA7 0.8619
134 549 0.8618
135 6C4 0.8615
136 SIZ 0.8610
137 P4F 0.8607
138 DMA 0.8606
139 E79 0.8593
140 NMH 0.8590
141 6XA 0.8585
142 D1Y 0.8583
143 8CC 0.8582
144 IVL 0.8582
145 9FH 0.8578
146 A7N 0.8578
147 8D6 0.8574
148 ZYX 0.8572
149 OHJ 0.8570
150 LPA 0.8569
151 LSQ 0.8562
152 ENG 0.8558
153 4XF 0.8558
154 VD9 0.8557
155 LLH 0.8556
156 CUW 0.8553
157 2D2 0.8548
158 GVA 0.8539
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3k7s.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K7S; Ligand: R52; Similar sites found with APoc: 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 Sequence Similarity
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