Receptor
PDB id Resolution Class Description Source Keywords
1KZL 2.1 Å EC: 2.5.1.9 RIBOFLAVIN SYNTHASE FROM S.POMBE BOUND TO CARBOXYETHYLLUMAZINE SCHIZOSACCHAROMYCES POMBE BIOSYNTHESIS OF RIBOFLAVIN RIBOFLAVIN SYNTHASE X-RAY STRUCTURE SCHIZOSACCHAROMYCES POMBE LIGAND BINDING TRANSFERASE
Ref.: STUDIES ON THE REACTION MECHANISM OF RIBOFLAVIN SYNTHASE; X-RAY CRYSTAL STRUCTURE OF A COMPLEX WITH 6-CARBOXYETHYL-7-OXO-8-RIBITYLLUMAZINE STRUCTURE V. 10 1371 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CRM A:501;
A:502;
Valid;
Valid;
none;
none;
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386.314 C14 H18 N4 O9 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KZL 2.1 Å EC: 2.5.1.9 RIBOFLAVIN SYNTHASE FROM S.POMBE BOUND TO CARBOXYETHYLLUMAZINE SCHIZOSACCHAROMYCES POMBE BIOSYNTHESIS OF RIBOFLAVIN RIBOFLAVIN SYNTHASE X-RAY STRUCTURE SCHIZOSACCHAROMYCES POMBE LIGAND BINDING TRANSFERASE
Ref.: STUDIES ON THE REACTION MECHANISM OF RIBOFLAVIN SYNTHASE; X-RAY CRYSTAL STRUCTURE OF A COMPLEX WITH 6-CARBOXYETHYL-7-OXO-8-RIBITYLLUMAZINE STRUCTURE V. 10 1371 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1KZL - CRM C14 H18 N4 O9 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1KZL - CRM C14 H18 N4 O9 C(CC(=O)O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KZL - CRM C14 H18 N4 O9 C(CC(=O)O)....
2 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
3 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CRM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CRM 1 1
2 RDL 0.453333 0.927536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KZL; Ligand: CRM; Similar sites found: 86
This union binding pocket(no: 1) in the query (biounit: 1kzl.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DQA NAG NAG NAG 0.003057 0.42527 None
2 5JPH COA 0.01638 0.40324 None
3 3R5Y F42 0.001118 0.46734 1.36054
4 3OZV FAD 0.0005829 0.5057 1.44231
5 3OZV ECN 0.0007046 0.50536 1.44231
6 3CB0 FMN 0.001872 0.43784 1.7341
7 3R5W F42 0.00252 0.40609 1.78571
8 3P13 RIP 0.01249 0.40004 2.08333
9 4NYT PC 0.0006618 0.44706 2.40385
10 3SAO DBH 0.00581 0.41638 2.5
11 3QFS FAD 0.01017 0.43575 2.88462
12 2WOX NDP 0.02233 0.41393 2.88462
13 3C6K SPD 0.02595 0.41055 2.88462
14 3C6K MTA 0.02595 0.41055 2.88462
15 4YHB FAD 0.001324 0.46539 3.36538
16 1FND A2P 0.004193 0.45125 3.36538
17 4PNE SAH 0.009026 0.4209 3.36538
18 2RC5 FAD 0.0008355 0.40594 3.36538
19 4CNK FAD 0.04248 0.40326 3.36538
20 5M3E APR 0.01891 0.40926 3.63636
21 4WQM FAD 0.0005466 0.48089 3.84615
22 3W2E FAD 0.002099 0.47346 3.84615
23 3W2E NAD 0.002099 0.47346 3.84615
24 3JQQ FAD 0.002525 0.46823 3.84615
25 3JQQ A2P 0.002322 0.4644 3.84615
26 5GXU FAD 0.002528 0.45448 3.84615
27 2QTZ NAP 0.004923 0.44884 3.84615
28 2QTZ FAD 0.001549 0.44884 3.84615
29 5FA6 FMN 0.02157 0.43999 3.84615
30 5FA6 NAP 0.02205 0.43999 3.84615
31 5FA6 FAD 0.02157 0.43999 3.84615
32 5W8E SXZ 0.03121 0.40534 3.84615
33 3CRZ FAD 0.0009339 0.40082 3.84615
34 3K87 FAD 0.0002593 0.51023 4.32432
35 2PIA FMN 0.0005308 0.47556 4.32692
36 5SWB NAG BMA MAN MAN MAN MAN 0.005888 0.43318 4.32692
37 3FJO FAD 0.003998 0.42909 4.32692
38 2R4J 13P 0.03582 0.41752 4.32692
39 4B4D FAD 0.0004372 0.40745 4.32692
40 1RZ1 FAD 0.003918 0.44041 4.34783
41 2WQ4 SFU 0.01002 0.41232 4.48718
42 1A8P FAD 0.0004755 0.41471 4.80769
43 3Q8G PEE 0.04568 0.41177 4.80769
44 3B82 NAD 0.02207 0.40167 4.80769
45 1EJE FMN 0.001338 0.40371 5.20833
46 1KRH FAD 0.0003308 0.48551 5.28846
47 2BJU IH4 0.01836 0.41122 5.28846
48 3N26 ARG 0.006144 0.41111 5.28846
49 1M4I COA 0.03867 0.40354 5.52486
50 1M4I PAP 0.03867 0.40354 5.52486
51 1QX4 FAD 0.001446 0.47493 5.76923
52 4JCA CIT 0.001945 0.43978 5.76923
53 2Z9I GLY ALA THR VAL 0.009216 0.41298 5.76923
54 1F20 FAD 0.001022 0.40187 5.76923
55 2D37 NAD 0.001225 0.47024 6.25
56 2D37 FMN 0.00114 0.47024 6.25
57 3MHP FAD 0.0009517 0.46117 6.25
58 1QFY NAP 0.004694 0.45103 6.25
59 1QFY FAD 0.004694 0.45103 6.25
60 1TLL FAD 0.001291 0.45686 6.73077
61 1SM4 FAD 0.0007699 0.42719 6.73077
62 3R5Z F42 0.0009988 0.46977 6.89655
63 3VO1 FAD 0.0008434 0.42549 7.21154
64 4NS3 NAD 0.009742 0.41242 7.69231
65 3ZOD HQE 0.000902 0.47531 7.8534
66 1EWY FAD 0.0004298 0.44558 8.16327
67 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.03208 0.40252 8.42105
68 1GAW FAD 0.0008883 0.45564 8.65385
69 4A0M NAD 0.007612 0.43682 8.65385
70 4G1V FAD 0.0006929 0.48263 9.13461
71 4I8P NAD 0.01124 0.42816 9.13461
72 5XDT MB3 0.02805 0.40774 9.13461
73 3IWJ NAD 0.002322 0.44041 9.61539
74 4I9B NAD 0.0012 0.40056 9.61539
75 4F07 FAD 0.0009225 0.40695 10.5769
76 5O0X FAD 0.0003597 0.46862 11.0577
77 4USR FAD 0.01078 0.42909 11.5385
78 5H5J FAD 0.001213 0.45609 12.3711
79 4YRY NAD 0.0007871 0.50186 14.4231
80 3CH6 NAP 0.03733 0.42168 14.4231
81 1O9J NAD 0.01085 0.42535 15.3846
82 4USQ FAD 0.01438 0.42379 16.3462
83 3WH2 FLC 0.01735 0.40367 22.449
84 1I36 NAP 0.01161 0.41551 27.8846
85 3A3B RBF 0.0000000004898 0.75551 48.9474
86 3A3B FMN 0.0000000008226 0.74474 48.9474
Pocket No.: 2; Query (leader) PDB : 1KZL; Ligand: CRM; 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: 1kzl.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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