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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: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 PAN 1 1
2 9C2 0.690476 0.897959
3 RES 0.634146 1
4 PA5 0.609756 0.702128
5 R10 0.609756 0.702128
6 F6R 0.581395 0.6875
7 TG6 0.581395 0.6875
8 P6F 0.555556 0.702128
9 2FP 0.555556 0.702128
10 P6T 0.555556 0.702128
11 TX4 0.547619 0.956522
12 M2P 0.526316 0.680851
13 GOS 0.526316 0.680851
14 LG6 0.511111 0.702128
15 6PG 0.511111 0.702128
16 I22 0.489362 0.6875
17 KD0 0.479167 0.702128
18 LX1 0.47619 0.645833
19 DX5 0.47619 0.632653
20 LXP 0.47619 0.632653
21 A5P 0.47619 0.632653
22 HMS 0.466667 0.673469
23 5SP 0.466667 0.673469
24 5RP 0.466667 0.673469
25 DEZ 0.465116 0.702128
26 S6P 0.465116 0.645833
27 DER 0.465116 0.702128
28 H4P 0.46 0.72549
29 DXP 0.454545 0.645833
30 R5P 0.444444 0.717391
31 DG6 0.444444 0.62
32 R52 0.444444 0.717391
33 FQ8 0.4375 0.653061
34 HG3 0.435897 0.617021
35 LRY 0.433962 0.893617
36 52L 0.431373 0.784314
37 XBP 0.425532 0.666667
38 G6Q 0.425532 0.717391
39 RUB 0.425532 0.666667
40 AGP 0.425532 0.74
41 M6R 0.425532 0.74
42 1NT 0.418182 0.702128
43 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 with APoc: 129
This union binding pocket(no: 1) in the query (biounit: 1koj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4IPN 1FT 1.23203
2 2X5F PLP 1.39535
3 3Q9T FAY 1.43627
4 4IP7 FBP 1.4733
5 4LY9 S6P 1.6158
6 4LY9 1YY 1.6158
7 1GPE FAD 1.6158
8 2POC BG6 1.63488
9 4LZJ 22H 1.65016
10 2X5D PLP 1.69903
11 5A1S FLC 1.78571
12 3B6R CRN 1.83727
13 5GXU FMN 1.97487
14 3FJO FMN 2.1544
15 2ZUX RAM 2.1544
16 4L8F MTX 2.24359
17 6F97 FAD 2.25989
18 5Z2F PDC 2.26415
19 6FK3 PPI 2.42537
20 4DBH OXL 2.43056
21 1MO9 FAD 2.48566
22 1MO9 KPC 2.48566
23 5HV7 RBL 2.52294
24 4QS9 BGC 2.53165
25 1CT9 GLN 2.53165
26 4I4Z 2NE 2.54545
27 3BWN PMP 2.55754
28 5B19 TLA 2.58621
29 3LGS ADE 2.62172
30 6AM8 PLT 2.77778
31 2HIM ASN 2.7933
32 5L2R MLA 2.87253
33 5VRH OLB 2.87356
34 4DNJ ANN 2.91262
35 4DO1 ANN 2.92683
36 5O2J 2PO 2.9304
37 4UP4 GAL NAG 2.99252
38 4UP4 NDG 2.99252
39 2ZJ3 G6P 3.2
40 2Y7P SAL 3.21101
41 5JVB 2PO 3.21429
42 1TLL FMN 3.2316
43 1SQS TLA 3.30579
44 2OYS FMN 3.30579
45 1FNZ A2G 3.37553
46 5LJI FMN 3.37838
47 4B2D FBP 3.46715
48 2UVO NAG 3.50877
49 1QPR PHT 3.52113
50 1OBV FMN 3.5503
51 4OEV OXL 3.64372
52 5MB4 NAG 3.74065
53 5MB4 NDG 3.74065
54 1CZA GLC 3.7702
55 1Q8S MAN MMA 3.96825
56 1Q8Q MAN MMA 3.96825
57 6C8X BVR 4.0404
58 4UP5 94W 4.0404
59 5KXE 6Y2 4.11523
60 1EQ2 ADQ 4.19355
61 1V6A TRE 4.21687
62 5U83 ZN8 4.24528
63 3ZDS M8O 4.38799
64 4AMV F6R 4.48833
65 3U1T MLI 4.53074
66 5ZI9 FLC 4.61538
67 5TQZ GLC 4.66667
68 3F6R FMN 4.72973
69 3KAP FMN 4.7619
70 4H2D FMN 4.84848
71 3B9Q MLI 4.96689
72 3WCS MAN NAG 5.11811
73 2OG2 MLI 5.29248
74 1VBO MAN 5.36913
75 4WOH 4NP 5.42169
76 3EHH ADP 5.50459
77 1GPM CIT 5.52381
78 1X92 M7P 5.52764
79 1D4D FAD 5.56553
80 1FFU CDP 5.57491
81 5LU5 M7P 5.58376
82 5EZ7 FAD 5.61225
83 5VEG FMN 5.61798
84 4TQK NAG 5.66502
85 4H4D 10E 5.88235
86 5D3X 4IP 5.98802
87 1XI9 PLP 6.40394
88 5FA6 FAD 6.4632
89 5FA6 FMN 6.4632
90 5FA6 NAP 6.4632
91 6GAQ FMN 6.49351
92 1UPR 4IP 6.50407
93 3QVP FAD 6.64273
94 4U36 TNR 6.66667
95 1HSL HIS 6.72269
96 1MOQ GLP 6.79348
97 1MAI I3P 6.87023
98 3KA2 2NC 6.89655
99 3FSM 2NC 6.89655
100 3F81 STT 7.10383
101 4HEQ FMN 7.53425
102 5K9B FMN 7.77778
103 6FOG OXL 8.03571
104 2YAJ 4HP 8.13953
105 2FCR FMN 8.67052
106 3KB6 LAC 8.68263
107 2AJH MET 9.18367
108 4S1D 41M 10.4545
109 1B1C FMN 10.4972
110 1DCP HBI 10.5769
111 1TE2 PGA 10.6195
112 1B74 DGN 10.6299
113 1AG9 FMN 10.8571
114 4WXJ GLU 11.1524
115 4RDN 6MD 11.3772
116 2CZL TLA 12.8676
117 2NUO BGC 13.1148
118 2GUD MAN 13.1148
119 2GUC MAN 13.1148
120 5TH5 MET 13.308
121 3K0T BGC 13.986
122 3EHG ATP 14.0625
123 2WC1 FMN 14.2857
124 1AKV FMN 14.966
125 4IVN BMX 16.9065
126 2IDO TMP 18.0723
127 6BR7 BEF 19.5489
128 1IDA 0PO 23.2323
129 1CZR FMN 25.4438
Pocket No.: 2; Query (leader) PDB : 1KOJ; Ligand: PAN; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 1koj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q3Q ANP 1.79533
2 2B7N NTM 1.8315
3 5FJN BE2 2.41228
4 5FJN FAD 2.41228
5 4Q5M ROC 2.46305
6 3ITJ CIT 2.66272
7 2P3C 3TL 3.0303
8 4CNK FAD 3.06905
9 1RP0 AHZ 3.16901
10 4HA6 FAD 3.34646
11 2B4B B33 3.50877
12 4RL4 PPV 3.77358
13 2F7A BEZ 3.87931
14 2PHX MAN MAN MAN MAN 3.96825
15 1Q8V MAN MAN MAN 3.96825
16 2PHF MAN MAN BMA MAN 3.96825
17 2P3B 3TL 4.0404
18 5AHO TLA 4.16667
19 2JFN GLU 4.5614
20 3I7S PYR 4.79452
21 5XH2 NPO 4.96183
22 1VBO MAN MAN MAN 5.36913
23 4I42 1HA 5.96491
24 5LQ8 GB 6.02837
25 2GL0 ADN 7.78443
26 6FSG FMN 8.84354
27 5T2Z 017 9.09091
28 3L8H FX1 10.0559
29 3KDM TES 11.5556
30 2Q1A 2KT 11.6041
31 4YHQ G10 12.1212
32 2BQP GLC 12.3932
33 3NWQ 2NC 14.1414
34 3FGZ BEF 15.625
35 1OFS SUC 16.6667
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