Receptor
PDB id Resolution Class Description Source Keywords
2CIS 1.62 Å EC: 5.1.3.15 STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099C CODES F HEXOSE-6-PHOSPHATE MUTAROTASE. COMPLEX WITH TAGATOSE-6-PHOS SACCHAROMYCES CEREVISIAE MANNOSE-6-PHOSPHATE-1-EPIMERASE GALACTOSE-6-PHOSPHATE-1-EPIISOMERASE
Ref.: STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099 FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. J. BIOL. CHEM. V. 281 30175 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BA A:1291;
 Invalid;
 none;
 submit data
137.327 Ba [Ba+2...
TA6 A:1290;
 Valid;
 none;
 Kd = 0.985 mM
260.136 C6 H13 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIR 1.6 Å EC: 5.1.3.15 STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099C CODES F HEXOSE-6-PHOSPHATE MUTAROTASE. COMPLEX WITH GLUCOSE-6-PHOSP SACCHAROMYCES CEREVISIAE HYPOTHETICAL PROTEIN ISOMERASE
Ref.: STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099 FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. J. BIOL. CHEM. V. 281 30175 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TA6; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 TA6 1 1
2 F6P 1 1
3 FBP 0.666667 0.954545
4 AFP 0.666667 0.954545
5 SF6 0.564103 0.744186
6 FRU 0.564103 0.744186
7 PSV 0.564103 0.744186
8 LFR 0.564103 0.744186
9 SF9 0.564103 0.744186
10 FDP 0.55102 0.954545
11 F1X 0.531915 1
12 QIF 0.489796 0.787234
13 FRU FRU FRU FRU 0.464286 0.755556
14 FRU FRU FRU 0.464286 0.755556
15 Z9N GLC 0.45614 0.73913
16 S7P 0.444444 0.976744
17 AHG 0.431818 0.886364
18 ABF 0.404255 0.906977
19 HSX 0.404255 0.906977
20 RP5 0.404255 0.906977
Similar Ligands (3D)
Ligand no: 1; Ligand: TA6; Similar ligands found: 128
No: Ligand Similarity coefficient
1 M6P 0.9441
2 D6G 0.9271
3 M6D 0.9266
4 A6P 0.9194
5 BGP 0.9189
6 FER 0.9173
7 PLP 0.9153
8 G6P 0.9151
9 GJK 0.9147
10 BG6 0.9105
11 3LJ 0.9101
12 GLP 0.9089
13 N7I 0.9050
14 NPL 0.9037
15 4R1 0.9011
16 PLR 0.8990
17 PMP 0.8989
18 F1P 0.8983
19 CIY 0.8981
20 R1P 0.8981
21 C9M 0.8979
22 A5P 0.8967
23 TU0 0.8967
24 GRF 0.8965
25 RP3 0.8947
26 IOP 0.8939
27 LXP 0.8923
28 5RP 0.8910
29 DX5 0.8886
30 P80 0.8871
31 YTX 0.8867
32 M1P 0.8862
33 R5P 0.8860
34 RGG 0.8859
35 I2E 0.8853
36 DHC 0.8845
37 HE8 0.8830
38 G1P 0.8829
39 9C2 0.8816
40 STT 0.8807
41 5SP 0.8807
42 AZY 0.8804
43 1X4 0.8800
44 LSQ 0.8795
45 D5X 0.8794
46 PAL 0.8793
47 PZP 0.8784
48 PLP PMP 0.8784
49 6Q3 0.8781
50 14W 0.8776
51 AC2 0.8773
52 JV4 0.8772
53 R10 0.8771
54 PMV 0.8771
55 26E 0.8765
56 9BF 0.8763
57 IOS 0.8762
58 6PR 0.8760
59 MPP 0.8755
60 EXD 0.8751
61 PAU 0.8745
62 TRP 0.8740
63 PXP 0.8739
64 RCV 0.8737
65 9F8 0.8735
66 5WN 0.8733
67 TX4 0.8726
68 IL5 0.8724
69 5WM 0.8721
70 NIY 0.8721
71 DAH 0.8720
72 4FE 0.8717
73 4U7 0.8712
74 IPT 0.8711
75 4Z9 0.8709
76 MUK 0.8706
77 X04 0.8702
78 KWB 0.8699
79 J5B 0.8697
80 TZM 0.8696
81 HPT 0.8693
82 1QV 0.8690
83 YO5 0.8689
84 ZIP 0.8688
85 CTE 0.8682
86 IYR 0.8681
87 TZP 0.8679
88 7VY 0.8674
89 QR2 0.8667
90 YOF 0.8666
91 NFZ 0.8661
92 LRW 0.8659
93 DLT 0.8658
94 DG2 0.8654
95 H35 0.8653
96 R52 0.8646
97 H7Y 0.8643
98 GPM 0.8642
99 GO8 0.8642
100 X48 0.8639
101 6DP 0.8638
102 GT1 0.8630
103 6HP 0.8627
104 DER 0.8627
105 PTS 0.8627
106 B41 0.8624
107 8U3 0.8622
108 QH3 0.8620
109 PE2 0.8620
110 PBG 0.8618
111 L21 0.8615
112 GZ2 0.8612
113 5E5 0.8606
114 S3P 0.8602
115 AMR 0.8600
116 RES 0.8590
117 PA5 0.8588
118 MMS 0.8579
119 CL9 0.8575
120 LTN 0.8574
121 6NZ 0.8568
122 P7Y 0.8562
123 MUX 0.8556
124 XEN 0.8548
125 1VQ 0.8547
126 N88 0.8530
127 S7S 0.8529
128 DTR 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIR; Ligand: BG6; 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: 2cir.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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