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Receptor
PDB id Resolution Class Description Source Keywords
2O2C 1.58 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM T. BRUCEI CONTAINING GLUCOSE-6-PHOSPHATE IN THE ACTIVE SITE TRYPANOSOMA BRUCEI BRUCEI DIMER ISOMERASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM TRYPANOSOMA BRUCEI COMPLEXED WITH GLUCOSE-6-PHOSPHA A RESOLUTION PROTEINS V. 74 72 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G6Q A:5001;
B:5002;
C:5003;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
GOL A:7001;
A:7005;
B:7002;
B:7004;
B:7006;
C:7003;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O2C 1.58 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM T. BRUCEI CONTAINING GLUCOSE-6-PHOSPHATE IN THE ACTIVE SITE TRYPANOSOMA BRUCEI BRUCEI DIMER ISOMERASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM TRYPANOSOMA BRUCEI COMPLEXED WITH GLUCOSE-6-PHOSPHA A RESOLUTION PROTEINS V. 74 72 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2O2C - G6Q C6 H13 O9 P C([C@H]([C....
2 2O2D - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2O2C - G6Q C6 H13 O9 P C([C@H]([C....
2 2O2D - CIT C6 H8 O7 C(C(=O)O)C....
3 1T10 - F6P C6 H13 O9 P C([C@@H]1[....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2O2C - G6Q C6 H13 O9 P C([C@H]([C....
2 2O2D - CIT C6 H8 O7 C(C(=O)O)C....
3 2CXS - F6P C6 H13 O9 P C([C@@H]1[....
4 2CXR - 6PG C6 H13 O10 P C([C@H]([C....
5 2CXQ - S6P C6 H15 O9 P C([C@@H]([....
6 2CXO - DER C4 H9 O8 P C([C@@H]([....
7 2CXT - F6P C6 H13 O9 P C([C@@H]1[....
8 2CXP - A5P C5 H13 O8 P C([C@H]([C....
9 1U0G - E4P C4 H9 O7 P C([C@H]([C....
10 1U0F - G6P C6 H13 O9 P C([C@@H]1[....
11 1T10 - F6P C6 H13 O9 P C([C@@H]1[....
12 1G98 Ki = 2 uM PA5 C5 H11 O9 P C([C@H]([C....
13 1KOJ Ki = 0.2 uM PAN C5 H12 N O9 P C([C@H]([C....
14 1IRI - E4P C4 H9 O7 P C([C@H]([C....
15 1XTB - S6P C6 H15 O9 P C([C@@H]([....
16 1HOX - F6P C6 H13 O9 P C([C@@H]1[....
17 1DQR Ki = 43 uM 6PG C6 H13 O10 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G6Q; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 G6Q 1 1
2 R5P 0.722222 1
3 R52 0.722222 1
4 GOS 0.666667 0.941176
5 M2P 0.666667 0.941176
6 S6P 0.621622 0.885714
7 E4P 0.611111 0.939394
8 AGP 0.52381 0.72093
9 M6R 0.52381 0.72093
10 LRY 0.520833 0.767442
11 DX5 0.512821 0.861111
12 A5P 0.512821 0.861111
13 LX1 0.512821 0.885714
14 LXP 0.512821 0.861111
15 6PG 0.511628 0.970588
16 LG6 0.511628 0.970588
17 PA5 0.5 0.970588
18 R10 0.5 0.970588
19 H4P 0.489362 0.744186
20 I22 0.488889 0.942857
21 KD0 0.478261 0.970588
22 DG6 0.47619 0.837838
23 TX4 0.47619 0.673913
24 HG3 0.472222 0.852941
25 PAI 0.45098 0.727273
26 F6R 0.444444 0.942857
27 TG6 0.444444 0.942857
28 G3H 0.435897 0.909091
29 FQ8 0.434783 0.888889
30 P6T 0.425532 0.970588
31 P6F 0.425532 0.970588
32 2FP 0.425532 0.970588
33 PAN 0.425532 0.717391
34 9C2 0.416667 0.702128
35 1NT 0.415094 0.970588
36 5SP 0.4 0.916667
37 52L 0.4 0.733333
38 HMS 0.4 0.916667
39 5RP 0.4 0.916667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O2C; Ligand: G6Q; Similar sites found with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 2o2c.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4IPN 1FT 1.43737
2 4B2D FBP 1.45985
3 1X92 M7P 1.50754
4 4BG4 ARG 1.68539
5 4DO1 ANN 1.70732
6 3QVP FAD 1.79445
7 5O2J 2PO 1.8315
8 4L8F MTX 1.92308
9 5IN3 G1P 1.99501
10 4Q9N NAI 2.01342
11 1TOI HCI 2.0202
12 5LU5 M7P 2.03046
13 2A2C NG1 2.09205
14 2A2C ADP 2.09205
15 2R68 SUP 2.20441
16 6AM8 PLT 2.27273
17 6AMI TRP 2.27273
18 3FJO FMN 2.28385
19 5T2U NAP 2.41935
20 2VVL FAD 2.42424
21 5GXU FMN 2.61011
22 4AMV F6R 2.62726
23 3RSC TYD 2.6506
24 4HA6 FAD 2.75591
25 4LY9 S6P 2.77325
26 4LY9 1YY 2.77325
27 5VEG FMN 2.80899
28 3CTY FAD 2.82132
29 4RL4 PPV 2.83019
30 1XI9 PLP 2.95567
31 1CZR FMN 2.95858
32 1TLL FMN 3.09951
33 2ZJ3 G6P 3.2
34 5HV7 RBL 3.21101
35 5WS9 AMP 3.36842
36 4HEQ FMN 3.42466
37 1TE2 PGA 3.53982
38 1QH8 HCA 3.55649
39 2Q4W FAD 3.62595
40 3BWN PMP 3.83632
41 3X0V FAD 3.8817
42 3Q9T FAY 3.98614
43 2DVZ GLU 4.14013
44 1RZM PEP 4.14201
45 4TQK NAG 4.18719
46 3K0T BGC 4.1958
47 1V6A TRE 4.21687
48 5KUT GDP 4.2328
49 5N0J FAD 4.2735
50 4LZJ 22H 4.29043
51 4OXX FMN 4.32099
52 5MB4 NAG 4.48878
53 1MAI I3P 4.58015
54 5ZI9 FLC 4.61538
55 2POC BG6 4.63215
56 2O1C PPV 4.66667
57 1AKV FMN 4.7619
58 6FSG FMN 4.7619
59 1MO9 FAD 4.78011
60 1MO9 KPC 4.78011
61 2JFN GLU 4.91228
62 2ZC0 PMP 4.914
63 1MOQ GLP 5.16304
64 2HIM ASN 5.30726
65 6FK3 PPI 5.59701
66 2AJH MET 5.61225
67 3LN9 FLC 5.7554
68 2X5D PLP 5.82524
69 5LQ8 GB 6.02837
70 1G8S MET 6.08696
71 1Q3Q ANP 6.20438
72 1AG9 FMN 6.28571
73 4D42 W0I 6.38298
74 4D42 NAP 6.38298
75 5HRA DAS 6.38298
76 4IVN BMX 6.47482
77 1OBV FMN 6.50888
78 2FMD MAN MAN 6.66667
79 1BVY FMN 6.80628
80 2CZL TLA 6.98529
81 5FA6 FAD 7.01468
82 5FA6 FMN 7.01468
83 5FA6 NAP 7.01468
84 4H2D FMN 7.27273
85 4WXJ GLU 7.43494
86 3FIU POP 7.63052
87 4WES HCA 7.6779
88 2BQP GLC 7.69231
89 1SQS TLA 7.85124
90 5T2Z 017 8.08081
91 3F6R FMN 8.10811
92 2YAJ 4HP 8.13953
93 3KAP FMN 8.16327
94 3B9Q MLI 8.27815
95 6GAQ FMN 8.44156
96 1B74 DGN 8.66142
97 5K9B FMN 8.88889
98 6BR7 BEF 9.02256
99 3FGZ BEF 9.375
100 5L9O GOP 10.0746
101 1IDA 0PO 10.101
102 4X7R UDP 10.142
103 4X7R 3YW 10.142
104 2WC1 FMN 10.4396
105 1DCP HBI 10.5769
106 5G3L SIA 11.1111
107 2OG2 MLI 11.4206
108 1LES GLC FRU 11.5385
109 5JVB 2PO 11.7857
110 4WOH 4NP 12.0482
111 1OFS SUC 12.5
112 4UP4 GAL NAG 13.217
113 5LJI FMN 13.5135
114 2FCR FMN 13.8728
115 5B19 TLA 16.8103
116 1B1C FMN 23.7569
Pocket No.: 2; Query (leader) PDB : 2O2C; Ligand: G6Q; Similar sites found with APoc: 49
This union binding pocket(no: 2) in the query (biounit: 2o2c.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6F97 FAD 0.753296
2 1JIL 485 1.66667
3 3ITJ FAD 1.77515
4 3K7M FAD 2.08817
5 2C7G ODP 2.19298
6 5AA4 6X4 2.21729
7 6CUZ FEV 2.31959
8 4IP7 FBP 2.39411
9 5FJN BE2 2.41228
10 5FJN FAD 2.41228
11 4I4Z 2NE 2.54545
12 1V8B NAD 2.71399
13 1T8U UAP SGN IDS SGN 2.94118
14 3AXB FAD 3.125
15 3AXB PRO 3.125
16 6FOG OXL 3.125
17 2PID YSA 3.37079
18 3FSM 2NC 3.44828
19 5Z20 OXM 3.47826
20 4C5N ACP 3.62319
21 3NYC FAD 3.67454
22 3NYC IAR 3.67454
23 5ZBC FAD 3.99113
24 3PNQ 2HA 4.20168
25 5G3U FDA 4.49173
26 1NJR XYL 4.57746
27 2RL1 UD1 4.71698
28 3AYI FAD 4.73083
29 1P77 ATR 4.77941
30 5O3Q CMP 5
31 4O0L NDP 5.09091
32 3VCY UD1 5.11628
33 3NW7 LGV 5.53746
34 3TYZ PAB 5.71429
35 3E7W AMP 5.87084
36 2P3C 3TL 6.06061
37 5XG5 A2G 6.2069
38 4HZ0 1AV 6.57277
39 2X5F PLP 7.2093
40 2QWO ADP 7.86802
41 3NWQ 2NC 8.08081
42 1H82 FAD 8.26271
43 3PNL ADP 9.00474
44 5I7S E9P 11.2319
45 5I7S NAD 11.2319
46 5K0A FAD 12.4242
47 2Z7R STU 12.7726
48 5ODQ FAD 15.2174
49 6C8X BVR 20.202
Pocket No.: 3; Query (leader) PDB : 2O2C; Ligand: G6Q; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 2o2c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSY SCA 2.40964
2 2WET FAD 2.54403
3 1MVQ MMA 2.9661
4 3VY6 BGC BGC 4.25532
5 5A1S FLC 6.02679
6 4YQE PLQ 6.59898
7 4YQE FMN 6.59898
Pocket No.: 4; Query (leader) PDB : 2O2C; Ligand: G6Q; 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: 2o2c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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