Receptor
PDB id Resolution Class Description Source Keywords
3E9K 1.7 Å EC: 3.7.1.3 CRYSTAL STRUCTURE OF HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPP INHIBITOR COMPLEX HOMO SAPIENS KYNURENINASE KYNURENINE-L-HYDROLASE KYNURENINE HYDROLASE PYRIDOXAL-5-prime -PHOSPHATE INHIBITOR COMPLEX 3-HYDROXY HIPPURHYDROXYHIPPURIC ACID PLP PYRIDINE NUCLEOTIDE BIOSYNTHESISPYRIDOXAL PHOSPHATE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPPURIC ACID INHIBITOR COMPL INSIGHTS INTO THE MOLECULAR BASIS OF KYNURENINASE S SPECIFICITY. J.MED.CHEM. V. 52 389 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3XH A:467;
Valid;
none;
Ki = 60 uM
195.172 C9 H9 N O4 c1cc(...
PLP A:466;
Part of Protein;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E9K 1.7 Å EC: 3.7.1.3 CRYSTAL STRUCTURE OF HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPP INHIBITOR COMPLEX HOMO SAPIENS KYNURENINASE KYNURENINE-L-HYDROLASE KYNURENINE HYDROLASE PYRIDOXAL-5-prime -PHOSPHATE INHIBITOR COMPLEX 3-HYDROXY HIPPURHYDROXYHIPPURIC ACID PLP PYRIDINE NUCLEOTIDE BIOSYNTHESISPYRIDOXAL PHOSPHATE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPPURIC ACID INHIBITOR COMPL INSIGHTS INTO THE MOLECULAR BASIS OF KYNURENINASE S SPECIFICITY. J.MED.CHEM. V. 52 389 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3E9K Ki = 60 uM 3XH C9 H9 N O4 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3E9K Ki = 60 uM 3XH C9 H9 N O4 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3E9K Ki = 60 uM 3XH C9 H9 N O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3XH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3XH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E9K; Ligand: 3XH; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 3e9k.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.03315 0.40713 None
2 4M51 BEZ 0.001462 0.44919 1.40515
3 2YIV NBN 0.005605 0.41544 1.72043
4 2AMV BIN 0.04642 0.40016 1.72043
5 1RYI GOA 0.04493 0.40108 1.83246
6 1W3R PYR 0.009565 0.41165 1.85185
7 2ZWS PLM 0.001426 0.47966 1.93548
8 2Q8H TF4 0.01514 0.4092 1.93548
9 1GEX PLP HSA 0.004123 0.42238 1.96629
10 1Z42 HBA 0.02815 0.41128 2.07101
11 3TKA CTN 0.02111 0.42064 2.15054
12 1UKW FAD 0.001905 0.45111 2.37467
13 2BNE U5P 0.008229 0.41963 2.48963
14 1CL2 PPG 0.007595 0.40318 2.78481
15 3BHO B4P 0.02198 0.40854 2.88462
16 4P3H 25G 0.01703 0.41607 3.10881
17 3ZRR PXG 0.0002618 0.46214 3.38542
18 1QS0 TDP 0.001679 0.42962 3.6855
19 2F01 BTN 0.04217 0.4103 3.93701
20 1OLS TDP 0.01557 0.41781 4
21 1H0C AOA 0.0003302 0.46968 4.08163
22 1JGS SAL 0.03287 0.40733 4.34783
23 3R51 MMA 0.004428 0.43491 4.375
24 1SS4 CIT 0.02816 0.44368 4.57516
25 1SS4 GSH 0.01843 0.41941 4.57516
26 2BZ1 TAU 0.001659 0.47618 4.59184
27 1XX4 BAM 0.005949 0.42874 4.98084
28 1C1L GAL BGC 0.006595 0.41231 5.10949
29 3L24 GOA 0.002968 0.44325 5.16129
30 3AHC TPP 0.01826 0.40066 5.16129
31 1H8P PC 0.01832 0.40519 5.50459
32 1B66 BIO 0.009267 0.40311 5.71429
33 4B16 NAG 0.02796 0.40322 6.01504
34 1NU4 MLA 0.01259 0.4208 6.18557
35 1H8G CHT 0.03787 0.40402 6.31579
36 1C0I BE2 0.01755 0.41631 6.33609
37 1C0I FAD 0.01755 0.41631 6.33609
38 1ITZ TPP 0.002038 0.43176 6.45161
39 1BTN I3P 0.0007745 0.50423 6.60377
40 2C7G ODP 0.04284 0.4045 6.79825
41 2C7G FAD 0.04424 0.4045 6.79825
42 3SQG COM 0.008746 0.42879 6.81004
43 1SC3 MLI 0.005104 0.42422 6.81818
44 1WGC SIA GAL BGC 0.007288 0.43278 7.60234
45 2WGC SIA GAL BGC 0.039 0.40333 7.60234
46 1O9U ADZ 0.02027 0.40306 8
47 3F81 STT 0.01294 0.41249 8.74317
48 1MVN PCO 0.03844 0.40767 9.56938
49 4JCA CIT 0.009029 0.42809 9.58084
50 1ELU CSS 0.01792 0.40706 12.5641
51 2XBP ATP 0.0312 0.40544 16.8142
52 2V7T SAH 0.01099 0.44795 17.0569
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