Receptor
PDB id Resolution Class Description Source Keywords
3CHT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DI-IRON AURF WITH PARTIALLY BOUND LIGAN STREPTOMYCES THIOLUTEUS DI-IRON OXYGENASE OXIDOREDUCTASE
Ref.: IN VITRO RECONSTITUTION AND CRYSTAL STRUCTURE OF P-AMINOBENZOATE N-OXYGENASE (AURF) INVOLVED IN AURE BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 6858 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4795_4796_ A:501;
Part of Protein;
none;
submit data n/a n/a n/a n/a
4797_ A:501;
Invalid;
none;
submit data n/a n/a n/a n/a
4810_4811_ B:501;
Part of Protein;
none;
submit data n/a n/a n/a n/a
4812_ B:501;
Invalid;
none;
submit data n/a n/a n/a n/a
4NB A:502;
Valid;
none;
submit data
167.119 C7 H5 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CHT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DI-IRON AURF WITH PARTIALLY BOUND LIGAN STREPTOMYCES THIOLUTEUS DI-IRON OXYGENASE OXIDOREDUCTASE
Ref.: IN VITRO RECONSTITUTION AND CRYSTAL STRUCTURE OF P-AMINOBENZOATE N-OXYGENASE (AURF) INVOLVED IN AURE BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 6858 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NB; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4NB 1 1
2 AAN 0.473684 0.914286
3 NPO 0.454545 0.8
4 BPN 0.416667 0.777778
5 PPN 0.409091 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CHT; Ligand: 4NB; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 3cht.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VHW NAI 0.02986 0.41914 1.59151
2 1KPH 10A 0.008904 0.4296 2.09059
3 4B7P 9UN 0.02512 0.43101 2.17391
4 2UW1 GVM 0.007138 0.40426 2.38095
5 2Q1H AS4 0.005196 0.4376 2.4
6 3T03 3T0 0.01617 0.40487 2.46479
7 4ORM 2V6 0.04857 0.42398 2.67857
8 4ORM ORO 0.04857 0.42398 2.67857
9 4ORM FMN 0.04857 0.42398 2.67857
10 1SR7 MOF 0.001366 0.48383 2.7027
11 3NMV PYV 0.02191 0.40352 2.80899
12 4X7Y SAH 0.03807 0.41382 2.91971
13 4P6X HCY 0.02686 0.40198 3.13725
14 4RC8 STE 0.002299 0.46306 3.15315
15 3OV6 MK0 0.04087 0.40287 3.27381
16 5L2J 6UL 0.01562 0.4529 3.33333
17 1YOK P6L 0.01833 0.42951 3.51562
18 2Q2Y ADP 0.04535 0.40803 3.57143
19 2Q2Y MKR 0.04373 0.40803 3.57143
20 5UNJ RJW 0.01527 0.40942 3.67347
21 5B0W 22B 0.0229 0.42029 3.78007
22 2E2R 2OH 0.001995 0.47946 4.09836
23 3ROE THM 0.002337 0.40757 4.16667
24 5DXE EST 0.01209 0.41245 4.21456
25 4UCC ZKW 0.009591 0.4081 4.29185
26 4TUZ 36J 0.02046 0.40018 4.31373
27 1QZR ANP 0.03306 0.40689 4.46429
28 5V3Y 5V8 0.01217 0.41153 4.54545
29 5BV6 35G 0.01079 0.42451 4.60526
30 3KDU NKS 0.01689 0.4349 4.69314
31 3SVJ 4LI 0.02157 0.41293 4.92611
32 3KYQ DPV 0.00507 0.40057 5.02513
33 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01654 0.42414 5.05051
34 1VLH PNS 0.02767 0.40218 5.20231
35 4B7H NDP 0.02066 0.40666 5.35714
36 1UUY PPI 0.00001957 0.51835 5.38922
37 3KRO DST 0.02789 0.40971 5.47445
38 1RX0 2MC 0.003954 0.45072 5.95238
39 4COL DTP 0.01917 0.40405 5.95238
40 5CSD ACD 0.04221 0.41277 6.28931
41 1G2N EPH 0.02946 0.40578 6.43939
42 5KAU RHQ 0.03118 0.40062 7.87879
43 4REF 3N0 0.01478 0.40574 8.59375
44 4M8E 29V 0.01857 0.4098 8.65801
45 5F1R 42O 0.01798 0.42175 8.92857
46 1S9D AFB 0.001124 0.40878 9.7561
47 5V4R MGT 0.01058 0.40259 9.87654
48 2V5E SCR 0.01666 0.41625 10.8911
49 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03046 0.42074 11
50 5DW1 5GD 0.004679 0.41136 11.5044
51 3EE4 MYR 0.02184 0.40872 11.6071
52 1RE0 AFB 0.005182 0.42939 12.5
53 5K52 OCD 0.002805 0.45653 14.5833
54 4BQS K2Q 0.04648 0.40447 14.7727
55 5MES 7LT 0.01187 0.40985 19.7531
56 2VOH CIT 0.007315 0.40983 26.9231
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