Receptor
PDB id Resolution Class Description Source Keywords
1KOJ 1.9 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHO-D-ARABINONOHYDROXAMIC ACID ORYCTOLAGUS CUNICULUS PROTEIN - INHIBITOR COMPLEX ISOMERASE
Ref.: THE CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHO-D-ARABINONOHYDROXAMIC ACID. PROC.NATL.ACAD.SCI.USA V. 99 5872 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAN A:902;
B:901;
Valid;
Valid;
none;
none;
Ki = 0.2 uM
261.124 C5 H12 N O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KOJ 1.9 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHO-D-ARABINONOHYDROXAMIC ACID ORYCTOLAGUS CUNICULUS PROTEIN - INHIBITOR COMPLEX ISOMERASE
Ref.: THE CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHO-D-ARABINONOHYDROXAMIC ACID. PROC.NATL.ACAD.SCI.USA V. 99 5872 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1G98 Ki = 2 uM PA5 C5 H11 O9 P C([C@H]([C....
2 1KOJ Ki = 0.2 uM PAN C5 H12 N O9 P C([C@H]([C....
3 1IRI - E4P C4 H9 O7 P C([C@H]([C....
4 1XTB - S6P C6 H15 O9 P C([C@@H]([....
5 1HOX - F6P C6 H13 O9 P C([C@@H]1[....
6 1DQR Ki = 43 uM 6PG C6 H13 O10 P C([C@H]([C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2CXS - F6P C6 H13 O9 P C([C@@H]1[....
2 2CXR - 6PG C6 H13 O10 P C([C@H]([C....
3 2CXQ - S6P C6 H15 O9 P C([C@@H]([....
4 2CXO - DER C4 H9 O8 P C([C@@H]([....
5 2CXT - F6P C6 H13 O9 P C([C@@H]1[....
6 2CXP - A5P C5 H13 O8 P C([C@H]([C....
7 1U0G - E4P C4 H9 O7 P C([C@H]([C....
8 1U0F - G6P C6 H13 O9 P C([C@@H]1[....
9 1G98 Ki = 2 uM PA5 C5 H11 O9 P C([C@H]([C....
10 1KOJ Ki = 0.2 uM PAN C5 H12 N O9 P C([C@H]([C....
11 1IRI - E4P C4 H9 O7 P C([C@H]([C....
12 1XTB - S6P C6 H15 O9 P C([C@@H]([....
13 1HOX - F6P C6 H13 O9 P C([C@@H]1[....
14 1DQR Ki = 43 uM 6PG C6 H13 O10 P C([C@H]([C....
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: PAN; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 PAN 1 1
2 RES 0.634146 1
3 PA5 0.609756 0.702128
4 R10 0.609756 0.702128
5 F6R 0.581395 0.6875
6 TG6 0.581395 0.6875
7 2FP 0.555556 0.702128
8 P6F 0.555556 0.702128
9 P6T 0.555556 0.702128
10 TX4 0.547619 0.956522
11 M2P 0.526316 0.680851
12 LG6 0.511111 0.702128
13 6PG 0.511111 0.702128
14 I22 0.489362 0.6875
15 KD0 0.479167 0.702128
16 LX1 0.47619 0.645833
17 DX5 0.47619 0.632653
18 LXP 0.47619 0.632653
19 A5P 0.47619 0.632653
20 5SP 0.466667 0.673469
21 HMS 0.466667 0.673469
22 5RP 0.466667 0.673469
23 DER 0.465116 0.702128
24 DEZ 0.465116 0.702128
25 S6P 0.465116 0.645833
26 H4P 0.46 0.72549
27 DXP 0.454545 0.645833
28 DG6 0.444444 0.62
29 R52 0.444444 0.717391
30 R5P 0.444444 0.717391
31 HG3 0.435897 0.617021
32 LRY 0.433962 0.893617
33 52L 0.431373 0.784314
34 AGP 0.425532 0.74
35 G6Q 0.425532 0.717391
36 M6R 0.425532 0.74
37 RUB 0.425532 0.666667
38 XBP 0.425532 0.666667
39 1NT 0.418182 0.702128
40 4TP 0.413043 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KOJ; Ligand: PAN; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 1koj.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2POC BG6 0.0000005026 0.60427 1.63488
2 4LZJ 22H 0.001647 0.40274 1.65016
3 3B6R CRN 0.02424 0.40214 1.83727
4 5GXU FMN 0.004306 0.41115 1.97487
5 4L8F MTX 0.01981 0.40899 2.24359
6 4DBH OXL 0.02048 0.40707 2.43056
7 1MO9 FAD 0.03933 0.41057 2.48566
8 1MO9 KPC 0.04223 0.40948 2.48566
9 4QS9 BGC 0.01392 0.41088 2.53165
10 3BWN PMP 0.007421 0.41574 2.55754
11 5B19 TLA 0.01289 0.41255 2.58621
12 3LGS ADE 0.02508 0.40452 2.62172
13 5VRH OLB 0.007401 0.43174 2.87356
14 4DNJ ANN 0.02432 0.40028 2.91262
15 4DO1 ANN 0.01667 0.41141 2.92683
16 4UP4 GAL NAG 0.01774 0.4056 2.99252
17 4UP4 NDG 0.01636 0.40047 2.99252
18 2ZJ3 G6P 0.000001039 0.56067 3.2
19 2Y7P SAL 0.02119 0.40596 3.21101
20 1TLL FMN 0.0005661 0.4509 3.2316
21 1SQS TLA 0.004701 0.44678 3.30579
22 1FNZ A2G 0.0115 0.42157 3.37553
23 5LJI FMN 0.002459 0.42963 3.37838
24 4B2D FBP 0.006413 0.41081 3.46715
25 1QPR PHT 0.01279 0.42078 3.52113
26 1OBV FMN 0.001765 0.42407 3.5503
27 4OEV OXL 0.01636 0.41324 3.64372
28 1CZA GLC 0.01412 0.41058 3.7702
29 1Q8S MAN MMA 0.01483 0.41463 3.96825
30 1Q8Q MAN MMA 0.0186 0.40864 3.96825
31 5KXE 6Y2 0.009183 0.42624 4.11523
32 5U83 ZN8 0.02651 0.40094 4.24528
33 3ZDS M8O 0.02282 0.40012 4.38799
34 4AMV F6R 0.000001345 0.57683 4.48833
35 3U1T MLI 0.01162 0.4125 4.53074
36 5TQZ GLC 0.02558 0.40505 4.66667
37 3F6R FMN 0.0009212 0.428 4.72973
38 3KAP FMN 0.003108 0.40875 4.7619
39 4H2D FMN 0.0007849 0.44311 4.84848
40 3B9Q MLI 0.002213 0.46679 4.96689
41 3WCS MAN NAG 0.01701 0.41088 5.11811
42 2OG2 MLI 0.0005796 0.50188 5.29248
43 1VBO MAN 0.01582 0.4021 5.36913
44 4WOH 4NP 0.01983 0.40554 5.42169
45 3EHH ADP 0.009544 0.41907 5.50459
46 1GPM CIT 0.02657 0.40357 5.52381
47 1X92 M7P 0.0006442 0.41104 5.52764
48 2XBL M7P 0.000271 0.47287 5.55556
49 4H4D 10E 0.003574 0.43078 5.88235
50 5D3X 4IP 0.002042 0.44461 5.98802
51 1XI9 PLP 0.01639 0.40733 6.40394
52 1UPR 4IP 0.004714 0.403 6.50407
53 4U36 TNR 0.01767 0.41107 6.66667
54 1MOQ GLP 0.00000329 0.54579 6.79348
55 1MAI I3P 0.01311 0.41363 6.87023
56 3F81 STT 0.02607 0.40057 7.10383
57 4HEQ FMN 0.002424 0.4143 7.53425
58 5K9B FMN 0.001744 0.42813 7.77778
59 2YAJ 4HP 0.009779 0.41005 8.13953
60 2FCR FMN 0.00389 0.40065 8.67052
61 2AJH MET 0.02597 0.40541 9.18367
62 4S1D 41M 0.01471 0.41413 10.4545
63 1B1C FMN 0.002033 0.42525 10.4972
64 1TE2 PGA 0.01381 0.41855 10.6195
65 1B74 DGN 0.02255 0.40855 10.6299
66 1AG9 FMN 0.003176 0.40987 10.8571
67 4WXJ GLU 0.0101 0.42251 11.1524
68 4RDN 6MD 0.01173 0.41917 11.3772
69 2CZL TLA 0.01304 0.42441 12.8676
70 5TH5 MET 0.02487 0.40237 13.308
71 3EHG ATP 0.01525 0.40088 14.0625
72 2WC1 FMN 0.001214 0.43493 14.2857
73 1AKV FMN 0.002073 0.40493 14.966
74 4IVN BMX 0.000003591 0.5507 16.9065
75 2IDO TMP 0.02132 0.40602 18.0723
76 1CZR FMN 0.003102 0.408 25.4438
Pocket No.: 2; Query (leader) PDB : 1KOJ; Ligand: PAN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1koj.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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