Receptor
PDB id Resolution Class Description Source Keywords
1X9I 1.16 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE/PHOSPHOMANNOSE PHOSPHOGLUCOSE/PHOSPHOMANNOSEF ROM PYROBACULUM AEROPHILUM IN COMPLEX WITH GLUCOSE 6-PHOSP PYROBACULUM AEROPHILUM ENZYME CRENARCHAEON HYPERTHERMOPHILE PGI SUPERFAMILY GLUPHOSPHATE ISOMERASE
Ref.: STRUCTURAL BASIS FOR PHOSPHOMANNOSE ISOMERASE ACTIV PHOSPHOGLUCOSE ISOMERASE FROM PYROBACULUM AEROPHILU SUBTLE DIFFERENCE BETWEEN DISTANTLY RELATED ENZYMES BIOCHEMISTRY V. 43 14088 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G6Q A:600;
B:601;
Valid;
Valid;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
GOL A:701;
A:702;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X9I 1.16 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE/PHOSPHOMANNOSE PHOSPHOGLUCOSE/PHOSPHOMANNOSEF ROM PYROBACULUM AEROPHILUM IN COMPLEX WITH GLUCOSE 6-PHOSP PYROBACULUM AEROPHILUM ENZYME CRENARCHAEON HYPERTHERMOPHILE PGI SUPERFAMILY GLUPHOSPHATE ISOMERASE
Ref.: STRUCTURAL BASIS FOR PHOSPHOMANNOSE ISOMERASE ACTIV PHOSPHOGLUCOSE ISOMERASE FROM PYROBACULUM AEROPHILU SUBTLE DIFFERENCE BETWEEN DISTANTLY RELATED ENZYMES BIOCHEMISTRY V. 43 14088 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1X9I - G6Q C6 H13 O9 P C([C@H]([C....
2 1X9H - F6R C6 H13 O9 P C([C@H]([C....
3 1TZC - PA5 C5 H11 O9 P C([C@H]([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 1X9I - G6Q C6 H13 O9 P C([C@H]([C....
2 1X9H - F6R C6 H13 O9 P C([C@H]([C....
3 1TZC - PA5 C5 H11 O9 P C([C@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1X9I - G6Q C6 H13 O9 P C([C@H]([C....
2 1X9H - F6R C6 H13 O9 P C([C@H]([C....
3 1TZC - PA5 C5 H11 O9 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
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 M2P 0.666667 0.941176
5 GOS 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 LX1 0.512821 0.885714
12 DX5 0.512821 0.861111
13 A5P 0.512821 0.861111
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 TX4 0.47619 0.673913
23 DG6 0.47619 0.837838
24 HG3 0.472222 0.852941
25 PAI 0.45098 0.727273
26 TG6 0.444444 0.942857
27 F6R 0.444444 0.942857
28 G3H 0.435897 0.909091
29 FQ8 0.434783 0.888889
30 2FP 0.425532 0.970588
31 PAN 0.425532 0.717391
32 P6T 0.425532 0.970588
33 P6F 0.425532 0.970588
34 9C2 0.416667 0.702128
35 1NT 0.415094 0.970588
36 52L 0.4 0.733333
37 5SP 0.4 0.916667
38 HMS 0.4 0.916667
39 5RP 0.4 0.916667
Similar Ligands (3D)
Ligand no: 1; Ligand: G6Q; Similar ligands found: 101
No: Ligand Similarity coefficient
1 RES 0.9057
2 IPE 0.9009
3 D6P 0.8997
4 EP1 0.8973
5 EGV 0.8968
6 VFG 0.8955
7 VGS 0.8939
8 GGG 0.8912
9 VFM 0.8909
10 PTB 0.8904
11 3W6 0.8894
12 CT0 0.8894
13 3W3 0.8893
14 IPR 0.8886
15 VFJ 0.8883
16 PTR 0.8882
17 MZM 0.8866
18 S8G 0.8860
19 E8U 0.8841
20 DER 0.8826
21 2OR 0.8819
22 EUH 0.8818
23 AJ1 0.8815
24 FZ0 0.8805
25 DMA 0.8803
26 2J3 0.8802
27 M3L 0.8802
28 BVS 0.8794
29 ZZU 0.8792
30 REG 0.8790
31 ATX 0.8789
32 6C5 0.8787
33 M1C 0.8784
34 8V8 0.8783
35 MRU 0.8782
36 HSA 0.8778
37 0QA 0.8772
38 49P 0.8772
39 3CX 0.8771
40 XDP 0.8765
41 D1G 0.8764
42 6MW 0.8763
43 U7E 0.8751
44 6C4 0.8750
45 F6P 0.8744
46 657 0.8744
47 BGT 0.8740
48 DED 0.8738
49 ALA ALA ALA 0.8736
50 0K7 0.8723
51 3C5 0.8720
52 RGP 0.8716
53 PMV 0.8715
54 PAU 0.8709
55 ALA GLU 0.8708
56 AHL 0.8706
57 5TO 0.8706
58 0O3 0.8698
59 QTD 0.8698
60 3VR 0.8698
61 5LD 0.8697
62 L1T 0.8686
63 S8P 0.8684
64 JGY 0.8684
65 D1Y 0.8681
66 4AU 0.8678
67 0F3 0.8675
68 6DH 0.8675
69 MS0 0.8673
70 DI9 0.8665
71 EQA 0.8658
72 R7T 0.8654
73 AZM 0.8652
74 F63 0.8645
75 LFQ 0.8642
76 GNR 0.8641
77 PHQ ALA 0.8639
78 ENG 0.8634
79 HLP 0.8633
80 JF5 0.8627
81 XI7 0.8625
82 D9Z 0.8624
83 RPI 0.8620
84 DA3 0.8619
85 VM1 0.8607
86 ARG 0.8601
87 C26 0.8599
88 RI2 0.8593
89 LNN 0.8580
90 BSA 0.8576
91 5F8 0.8564
92 G6P 0.8564
93 GG8 0.8553
94 1FE 0.8552
95 6C8 0.8549
96 BZM 0.8547
97 NPS 0.8543
98 1HR 0.8540
99 N4E 0.8537
100 HAR 0.8529
101 1AJ 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X9I; 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: 1) in the query (biounit: 1x9i.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1X9I; 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: 2) in the query (biounit: 1x9i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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