Receptor
PDB id Resolution Class Description Source Keywords
2RI1 2.03 Å EC: 3.5.99.6 CRYSTAL STRUCTURE OF GLUCOSAMINE 6-PHOSPHATE DEAMINASE (NAGB GLCN6P FROM S. MUTANS STREPTOCOCCUS MUTANS GLUCOSAMINE 6-PHOSPHATE DEAMINASE GLUCOSAMINE 6-PHOSPHATE (CARBOHYDRATE METABOLISM HYDROLASE
Ref.: RING-OPENING MECHANISM REVEALED BY CRYSTAL STRUCTUR NAGB AND ITS ES INTERMEDIATE COMPLEX J.MOL.BIOL. V. 379 73 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTB A:235;
B:235;
Invalid;
Invalid;
none;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
GLP A:234;
B:234;
Valid;
Valid;
none;
none;
submit data
259.151 C6 H14 N O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RI1 2.03 Å EC: 3.5.99.6 CRYSTAL STRUCTURE OF GLUCOSAMINE 6-PHOSPHATE DEAMINASE (NAGB GLCN6P FROM S. MUTANS STREPTOCOCCUS MUTANS GLUCOSAMINE 6-PHOSPHATE DEAMINASE GLUCOSAMINE 6-PHOSPHATE (CARBOHYDRATE METABOLISM HYDROLASE
Ref.: RING-OPENING MECHANISM REVEALED BY CRYSTAL STRUCTUR NAGB AND ITS ES INTERMEDIATE COMPLEX J.MOL.BIOL. V. 379 73 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RI1 - GLP C6 H14 N O8 P C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RI1 - GLP C6 H14 N O8 P C([C@@H]1[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BKX - F6R C6 H13 O9 P C([C@H]([C....
2 2BKV - PGA C2 H5 O6 P C(C(=O)O)O....
3 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
4 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FQO - F6R C6 H13 O9 P C([C@H]([C....
6 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
7 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
8 1NE7 - AGP C6 H16 N O8 P C([C@@H]([....
9 2RI1 - GLP C6 H14 N O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLP; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 4R1 1 1
2 GLP 1 1
3 ABF 0.634146 0.755102
4 HSX 0.634146 0.755102
5 RP5 0.634146 0.755102
6 GRF 0.604651 0.846154
7 BG6 0.590909 0.829787
8 G6P 0.590909 0.829787
9 A6P 0.590909 0.829787
10 M6D 0.590909 0.829787
11 BGP 0.590909 0.829787
12 M6P 0.590909 0.829787
13 AHG 0.560976 0.673077
14 3LJ 0.541667 0.77193
15 50A 0.521739 0.679245
16 RF5 0.521739 0.679245
17 BMX 0.509434 0.867925
18 16G 0.509434 0.867925
19 4QY 0.509434 0.867925
20 NNG 0.490566 0.867925
21 GCS 0.488372 0.729167
22 X6X 0.488372 0.729167
23 PA1 0.488372 0.729167
24 1GN 0.488372 0.729167
25 FDQ 0.469388 0.660377
26 G16 0.433962 0.795918
27 D6G 0.431373 0.795918
28 1FT 0.412698 0.722222
29 TEC 0.412698 0.62069
30 PPC 0.410714 0.698113
31 T6P 0.410714 0.764706
32 PRP 0.410714 0.74
33 N 0.408163 0.660377
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RI1; Ligand: GLP; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 2ri1.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CO3 ATP 0.02657 0.41073 None
2 3ZZS TRP 0.01611 0.40569 None
3 3NJ4 NAD 0.006982 0.49662 2.12766
4 3NJ4 AFX 0.006982 0.49662 2.12766
5 1GAD NAD 0.004259 0.45698 2.12766
6 5AYV NAP 0.003243 0.45628 2.12766
7 5AYV KPL 0.01968 0.42689 2.12766
8 1RM4 NDP 0.003431 0.46247 2.55319
9 1FEC FAD 0.02283 0.43353 2.55319
10 3OIX FMN 0.03711 0.40213 2.55319
11 1BZL FAD 0.03844 0.4427 2.97872
12 3F8D FAD 0.04043 0.4341 2.97872
13 3ENV ABF 0.0008629 0.4131 2.97872
14 1M0S CIT 0.0001382 0.45656 3.19635
15 1O8B ABF 0.0001764 0.45281 3.19635
16 4MIG G3F 0.01131 0.45038 3.40426
17 3LXD FAD 0.01441 0.43517 3.40426
18 2VHJ ADP 0.02562 0.40005 3.40426
19 3UCL FAD 0.0198 0.44827 3.82979
20 3UCL CYH 0.0198 0.44827 3.82979
21 3UCL NAP 0.02115 0.44827 3.82979
22 2DBZ NAP 0.0161 0.42708 3.82979
23 1P77 ATR 0.004932 0.40087 3.82979
24 2BJK NAD 0.03047 0.41391 4.25532
25 4BVA NDP 0.01416 0.43166 4.47761
26 4BVA T3 0.02028 0.43037 4.47761
27 4USI ATP 0.0201 0.41022 4.54545
28 1PS9 FAD 0.04016 0.4168 4.68085
29 3EYA TDP 0.01909 0.41678 4.68085
30 3EYA FAD 0.04953 0.40554 4.68085
31 1CF2 NAP 0.007491 0.44173 5.10638
32 2BRY FAD 0.03968 0.40915 5.10638
33 3CIF NAD 0.005077 0.4549 5.53191
34 3CIF G3H 0.02743 0.42217 5.53191
35 1EBF NAD 0.02425 0.41321 5.53191
36 2VHW NAI 0.007114 0.45774 5.83554
37 1TDF FAD 0.004921 0.47317 6.38298
38 1TDF NAP 0.008737 0.47317 6.38298
39 1UJ5 5RP 0.0002692 0.42675 6.60793
40 4N8I COA 0.01834 0.41484 6.80851
41 3AD8 NAD 0.04006 0.41126 6.89655
42 2WPF FAD 0.04782 0.43597 7.23404
43 4USR FAD 0.0389 0.41202 7.23404
44 4Q4K FMN 0.02361 0.40977 7.23404
45 4ZGS NAD 0.03876 0.4003 9.3617
46 1MLY ACZ PLP 0.004759 0.44731 10.2128
47 3BXF 13P 0.000004497 0.45993 10.6383
48 3BXF FBP 0.000004087 0.44083 10.6383
49 1ZH8 NAP 0.0133 0.42785 10.6383
50 2RHO GSP 0.03416 0.40222 10.6383
51 1LK7 DER 0.0007095 0.4147 10.917
52 3RYC GTP 0.03541 0.40918 11.8881
53 3RYC GDP 0.03248 0.40584 11.8881
54 1RP0 AHZ 0.01427 0.43364 14.4681
55 1IYE PGU 0.02548 0.41536 14.8936
56 1PJS NAD 0.01494 0.41184 14.8936
57 2F5Z FAD 0.0102 0.45347 20.8511
58 4L50 D8X 0.00001028 0.4801 22.5532
59 3EB9 FLC 0.0008224 0.4116 33.1915
60 1VL1 CIT 0.00001358 0.5403 37.5
Pocket No.: 2; Query (leader) PDB : 2RI1; Ligand: GLP; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 2ri1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O26 NDP 0.03394 0.40521 1.2766
2 3LKF PC 0.02021 0.40104 2.12766
3 1G51 AMP 0.01144 0.40307 3.82979
4 1NFQ NAI 0.03642 0.40602 5.10638
5 2GDZ NAD 0.0367 0.40264 5.10638
6 2Q2V NAD 0.03169 0.40892 5.95745
7 4A0M NAD 0.03752 0.40815 5.95745
8 2WPF WPF 0.03561 0.44663 7.23404
9 4XB2 HSE 0.04501 0.4041 7.65957
10 4XB2 NDP 0.03032 0.40387 7.65957
11 3HQP FDP 0.003522 0.40765 8.93617
12 1GPM AMP 0.01208 0.4041 17.4468
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