Receptor
PDB id Resolution Class Description Source Keywords
2POC 1.8 Å EC: 2.6.1.16 THE CRYSTAL STRUCTURE OF ISOMERASE DOMAIN OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS CANDIDA ALBICANS GLUCOSAMINE-6-PHOSPHATE SYNTHASE; ALDOSE/KETOSE ISOMERASE; CSTRUCTURE; ROSSMANN-LIKE FOLD; TRANSFERASE
Ref.: THE CRYSTAL AND SOLUTION STUDIES OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS J.MOL.BIOL. V. 372 672 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:714;
C:714;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BG6 A:713;
B:713;
C:713;
D:713;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
NA A:5001;
B:5002;
C:5003;
D:5004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
UD1 A:5002;
B:5003;
C:5004;
D:5005;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2POC 1.8 Å EC: 2.6.1.16 THE CRYSTAL STRUCTURE OF ISOMERASE DOMAIN OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS CANDIDA ALBICANS GLUCOSAMINE-6-PHOSPHATE SYNTHASE; ALDOSE/KETOSE ISOMERASE; CSTRUCTURE; ROSSMANN-LIKE FOLD; TRANSFERASE
Ref.: THE CRYSTAL AND SOLUTION STUDIES OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS J.MOL.BIOL. V. 372 672 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
4 2ZJ3 - G6P C6 H13 O9 P C([C@@H]1[....
5 2ZJ4 - AGP C6 H16 N O8 P C([C@@H]([....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
4 1MOQ Ki = 0.35 mM GLP C6 H14 N O8 P C([C@@H]1[....
5 1MOS - AGP C6 H16 N O8 P C([C@@H]([....
6 1MOR - G6P C6 H13 O9 P C([C@@H]1[....
7 4AMV - F6R C6 H13 O9 P C([C@H]([C....
8 2J6H - G6Q C6 H13 O9 P C([C@H]([C....
9 2ZJ3 - G6P C6 H13 O9 P C([C@@H]1[....
10 2ZJ4 - AGP C6 H16 N O8 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BG6; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 M6P 1 1
2 BG6 1 1
3 G6P 1 1
4 M6D 1 1
5 BGP 1 1
6 A6P 1 1
7 RP5 0.8 0.902439
8 HSX 0.8 0.902439
9 ABF 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 RF5 0.571429 0.8
14 50A 0.571429 0.8
15 4QY 0.55102 0.75
16 BMX 0.55102 0.75
17 16G 0.55102 0.75
18 GRF 0.547619 0.692308
19 NNG 0.530612 0.75
20 1FT 0.517857 0.847826
21 FDQ 0.511111 0.777778
22 G16 0.5 0.951219
23 PRP 0.5 0.880952
24 T6P 0.470588 0.906977
25 D6G 0.468085 0.951219
26 P3M 0.466667 0.906977
27 GLA 0.461538 0.675
28 GIV 0.461538 0.675
29 WOO 0.461538 0.675
30 GLC 0.461538 0.675
31 ALL 0.461538 0.675
32 BGC 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 MAN 0.461538 0.675
37 GLA BGC 0.45098 0.674419
38 BGC GLA 0.45098 0.674419
39 GLA BMA 0.45098 0.674419
40 LAK 0.45098 0.674419
41 GAL GAL 0.45098 0.674419
42 BMA GLA 0.45098 0.674419
43 MAN BMA 0.45098 0.674419
44 GLA GLC 0.45098 0.674419
45 MLB 0.45098 0.674419
46 N 0.444444 0.777778
47 PPC 0.442308 0.822222
48 GLC GLC GLC 0.433962 0.674419
49 MAN MAN MAN 0.433962 0.674419
50 GLC GLC GLC GLC BGC 0.433962 0.674419
51 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
52 GLC GLC 0.423077 0.707317
Ligand no: 2; Ligand: UD1; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 UD2 1 1
2 UD1 1 1
3 UDZ 0.8 0.893333
4 HP7 0.793814 0.985294
5 EPZ 0.75 0.985507
6 EEB 0.742857 0.971429
7 EPU 0.742857 0.971429
8 UD4 0.742574 0.957143
9 UPG 0.73913 0.985294
10 UFM 0.73913 0.985294
11 GUD 0.73913 0.985294
12 GDU 0.73913 0.985294
13 UD7 0.722772 0.971014
14 MJZ 0.715686 0.957143
15 U2F 0.697917 0.930556
16 UPF 0.697917 0.930556
17 UMA 0.690265 0.985507
18 UDM 0.683168 0.957143
19 UFG 0.663265 0.930556
20 HWU 0.660377 0.943662
21 12V 0.660377 0.943662
22 U22 0.655462 0.85
23 U21 0.655462 0.871795
24 U20 0.655462 0.871795
25 UGA 0.65 0.970588
26 UGB 0.65 0.970588
27 USQ 0.633663 0.835443
28 UAD 0.63 0.956522
29 UDX 0.63 0.956522
30 UDP 0.622222 0.927536
31 UTP 0.619565 0.927536
32 UAG 0.617188 0.931507
33 URM 0.6 0.942857
34 660 0.6 0.942857
35 G3N 0.596154 0.929577
36 UPU 0.587629 0.955882
37 4RA 0.584615 0.87013
38 UNP 0.583333 0.901408
39 3UC 0.575472 0.930556
40 UML 0.564286 0.871795
41 IUG 0.561404 0.825
42 U5P 0.555556 0.913043
43 UDP GAL 0.552381 0.956522
44 UD0 0.552239 0.858974
45 UDH 0.543689 0.855263
46 UPP 0.543689 0.928571
47 2KH 0.530612 0.901408
48 44P 0.521277 0.888889
49 C5G 0.518519 0.930556
50 UDP UDP 0.505155 0.898551
51 Y6W 0.504673 0.90411
52 2QR 0.485075 0.860759
53 2GW 0.482759 0.943662
54 U 0.477273 0.852941
55 URI 0.477273 0.852941
56 UP5 0.47541 0.844156
57 1GW 0.467213 0.905405
58 CJB 0.461538 0.838235
59 PMP UD1 0.460432 0.833333
60 4TC 0.456 0.822785
61 UAG API 0.453947 0.881579
62 CSV 0.452991 0.866667
63 CSQ 0.452991 0.866667
64 UA3 0.447917 0.898551
65 U3P 0.447917 0.898551
66 U U 0.446429 0.914286
67 GN1 0.444444 0.753623
68 NG1 0.444444 0.753623
69 PUP 0.429825 0.875
70 CXY 0.422414 0.90411
71 A U 0.418605 0.820513
72 U2P 0.418367 0.913043
73 UMA FGA LYS DAL DAL 0.417178 0.858974
74 U1S 0.409091 0.789474
75 FN5 0.40458 0.883117
76 DAU 0.403361 0.905405
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I7N ACO 0.008898 0.42235 0.833333
2 1FIW PBZ 0.01293 0.40021 1.72414
3 2IU8 PLM 0.0001431 0.41574 1.90736
4 2AIQ BEN 0.003145 0.42032 2.1645
5 5TTJ FAD 0.04441 0.40669 2.17984
6 2V2V V12 0.0496 0.40494 2.21402
7 1D9I 00P 0.02711 0.40247 2.43056
8 4MCC 21X 0.009744 0.42666 2.43902
9 4TWP AXI 0.03647 0.42649 2.45232
10 3TWO NDP 0.03345 0.40955 2.58621
11 3VXE DPN PRO ARG 0.01134 0.41534 2.7027
12 1O0D 163 0.01378 0.40745 2.7027
13 2FES 3SP 0.01399 0.40712 2.7027
14 1TMT DPN PRO ARG 0.01552 0.40674 2.7027
15 2FEQ 34P 0.01531 0.40518 2.7027
16 2ANK N12 0.01885 0.40254 2.7027
17 1C4V IH2 0.0208 0.40039 2.7027
18 2ANM CDO 0.02473 0.40452 2.72374
19 1I1E DM2 0.003404 0.4176 2.7248
20 3ABI NAD 0.03387 0.40386 2.73973
21 4O97 NTX 0.01802 0.41299 2.90456
22 3FD5 AP2 0.01974 0.40154 3.26975
23 3H8C NSZ 0.03344 0.40415 3.63636
24 1SQA UI1 0.02282 0.41628 3.67347
25 5U3F 7TS 0.00519 0.43408 3.80435
26 5IXJ THR 0.03335 0.40421 3.81471
27 3R75 PYR 0.01381 0.40222 3.81471
28 1P7W PRO ALA PRO PHE ALA SER ALA 0.01987 0.40313 3.94265
29 1RTF BEN 0.002671 0.41561 3.96825
30 2ZA5 2FF 0.02466 0.40459 4.08163
31 3DLG GWE 0.02324 0.43629 4.08719
32 5KJW 53C 0.001831 0.40921 4.08719
33 1XHC FAD 0.02345 0.41879 4.35967
34 3WWX DIA 0.01025 0.40006 4.58453
35 2PKA BEN 0.005396 0.40266 4.60526
36 2H21 SAM 0.02292 0.40476 4.63215
37 5ALC TIQ 0.03545 0.40042 4.63215
38 1YNQ NDP 0.01033 0.42679 4.73186
39 1RIW OSC 0.01245 0.41331 4.7619
40 4XTX 590 0.01408 0.42379 4.81482
41 5M45 AMP 0.005381 0.42551 4.90463
42 2DPM SAM 0.0245 0.40178 5.28169
43 2B96 ANN 0.01671 0.4086 6.50407
44 4DV8 0LX 0.03758 0.40583 7.08447
45 2YYE APC 0.0233 0.40288 7.53623
46 4ZUL UN1 0.03953 0.40032 7.90191
47 5XDT ZI7 0.01357 0.42071 8.44156
48 3B2Q ATP 0.009181 0.42495 8.44687
49 3NT6 FAD 0.04612 0.4049 9.26431
50 3EFS BTN 0.01818 0.40332 9.44206
51 1PNO NAP 0.01852 0.41758 9.44444
52 4AUT FAD 0.0247 0.41952 9.53679
53 1HXD BTN 0.01729 0.40256 9.65732
54 3NTD FAD 0.04608 0.40492 10.6267
55 4LGY ADP 0.01404 0.4107 11.7166
56 5UKL SIX 0.02919 0.40354 11.7994
57 3LF0 ATP 0.009812 0.42189 13.1579
58 2XG5 EC5 0.00601 0.43698 13.8728
59 2XG5 EC2 0.00601 0.43698 13.8728
60 2J9D ADP 0.01861 0.40784 14.2857
61 1O94 AMP 0.01439 0.40838 15
Pocket No.: 2; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found: 69
This union binding pocket(no: 2) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1C7R PA5 0.0008658 0.43077 1.08992
2 1H6C NDP 0.03144 0.40239 1.3624
3 1KOJ PAN 0.0000005026 0.60427 1.63488
4 5FA6 NAP 0.01605 0.44071 1.63488
5 5FA6 FAD 0.01568 0.44071 1.63488
6 5FA6 FMN 0.01531 0.44071 1.63488
7 3WMX THR 0.01651 0.42093 1.67598
8 4IVN BMX 0.00000208 0.53583 1.79856
9 1X87 NAD 0.007606 0.41634 2.17786
10 4CNK FAD 0.03224 0.40547 2.17984
11 1X9I G6Q 0.000001288 0.58122 2.31788
12 4H2D FMN 0.002408 0.40719 2.42424
13 3FJO FMN 0.001813 0.44004 2.45232
14 3FC4 EDO 0.02789 0.41718 2.45232
15 1M5B BN1 0.03813 0.43062 2.6616
16 5CMK GLU 0.004968 0.42504 2.7027
17 5CMK LY5 0.005376 0.41004 2.7027
18 5O4F 8VE 0.003299 0.4196 2.71318
19 2RC8 DSN 0.001233 0.46708 2.72109
20 5IKB KAI 0.000868 0.44053 2.72374
21 2CXS F6P 0.0000001029 0.6391 2.7248
22 3FV1 DYH 0.007281 0.42031 2.73438
23 4N65 FMN 0.01143 0.41509 2.83019
24 3OEN GLU 0.003638 0.40657 3.14685
25 4ZA2 NAD 0.01648 0.40741 3.16206
26 1NJR XYL 0.002591 0.44464 3.16901
27 1R27 MGD 0.03054 0.40205 3.26975
28 4WXJ GLU 0.0005608 0.42808 3.34572
29 5HRA DAS 0.004935 0.40563 3.40426
30 1AG9 FMN 0.005881 0.41453 3.42857
31 3NKV GNP 0.007124 0.41434 3.42857
32 4BV6 FAD 0.01879 0.41732 3.54223
33 3GD4 NAD 0.04681 0.41575 3.54223
34 3GD4 FAD 0.0407 0.41121 3.54223
35 4JWX 1N4 0.006591 0.42393 3.57143
36 1T10 F6P 0.00102 0.40702 3.81471
37 5K9B FMN 0.004354 0.42054 3.88889
38 4IP7 FBP 0.002793 0.42516 4.08719
39 4UP4 NAG 0.01368 0.40803 4.08719
40 4UP4 NDG 0.01368 0.40803 4.08719
41 2YVJ FAD 0.03337 0.40109 4.08719
42 2O2C G6Q 0.00000005554 0.61696 4.63215
43 3KLJ FAD 0.01732 0.41111 4.63215
44 5DEX 5E0 0.008743 0.41504 5.13699
45 1TLL FMN 0.002333 0.44046 5.17711
46 2R4J 13P 0.04316 0.40661 5.17711
47 4RF7 ARG 0.01724 0.41154 5.44959
48 4YRY FAD 0.04041 0.40132 5.99455
49 4USR FAD 0.02535 0.40297 6.09418
50 1CZR FMN 0.008408 0.40738 6.50888
51 5DT6 GLU 0.001655 0.40049 6.74157
52 4HEQ FMN 0.003913 0.42267 6.84932
53 3L8H FX1 0.01557 0.40135 7.26257
54 4AT0 FAD 0.0185 0.42268 7.90191
55 3F6R FMN 0.004824 0.41438 8.10811
56 1AKV FMN 0.009395 0.41202 8.17439
57 4RL4 PPV 0.003853 0.44529 8.49057
58 1LSS NAD 0.01288 0.40062 8.57143
59 1BVY FMN 0.01241 0.40309 9.42408
60 1X92 M7P 0.001415 0.42931 10.0503
61 1RP0 AHZ 0.01539 0.41248 10.2113
62 4B2D FBP 0.003088 0.42318 11.7166
63 4HSU FAD 0.02816 0.41097 14.5161
64 4GUS FAD 0.03329 0.40725 14.5161
65 3KAP FMN 0.003943 0.42629 19.0476
66 4LZJ 22H 0.00001413 0.54668 22.4422
67 2XBL M7P 0.0004913 0.44819 22.7273
68 2XOD FMN 0.009313 0.40716 25.2101
69 4BMO FMN 0.01878 0.40071 26.0504
Pocket No.: 3; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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