STRUCTURE OF K57A HPNMT WITH INHIBITOR 3-HYDROXYMETHYL-7-(N- CHLOROPHENYLAMINOSULFONYL)-THIQ AND ADOHCY (SAH)
PDB id Source Resolution
2OBF 2.3 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
Warnings		 Eolus Viewer
(click picture
to launch)		 Chemaxon
Viewer		 Molecular
Weight
(Da)		 Formula SMILES
F83 Valid Ki =  1.4 nM   launch gocavviewer-lite   352.836
C16 H17 Cl N2 O3 S
 c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl
SAH Valid submit data   launch gocavviewer-lite   384.411
C14 H20 N6 O5 S
 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

ENZYME ADAPTATION TO INHIBITOR BINDING: A CRYPTIC B SITE IN PHENYLETHANOLAMINE N-METHYLTRANSFERASE J.MED.CHEM. V. 50 4845 2007

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90% Homology Family

The Class containing this family consists of a total of 1 families.
Leader:    2OBF
STRUCTURE OF K57A HPNMT WITH INHIBITOR 3-HYDROXYMETHYL
-7-(N- CHLOROPHENYLAMINOSULFONYL)-THIQ AND ADOHCY (SAH)
PDB id Binding data Representative ligand
2OBF Ki = 1.4 nM F83
1HNN Ki = 0.58 uM SKF
1YZ3 Ki = 1.55 nM SKA
2AN3   SAH
2AN4   SAH
2AN5 Ki = 2.1 uM TTL
2G70 Ki = 17.0 nM HNT
2G71 Ki = 35.0 nM FTS
2G72 Ki = 315.0 nM F21
2G8N Ki = 0.063 uM F83
3HCA   SAH
3HCB   SAH
3HCC Ki = 13.0 uM LT3
3HCD   LT4
3KPJ   SAH
3KPU Kd = 690.0 uM ES1
3KPV Kd = 180.0 uM ADE
3KPW Kd = 14.0 uM 1SQ
3KPY   SAH
3KQM Kd = 170.0 uM ES3
3KQO Kd = 140.0 uM ES4
3KQP Kd = 380.0 uM ES5
3KQQ   SAH
3KQS Kd = 6.3 uM AX7
3KQT Kd = 4.6 uM ES7
3KQV   SAH
3KQW Kd = 97.0 uM ES9
3KQY Kd = 15.0 uM ES0
3KR1 Kd = 1.8 uM VGD
3KR2 Kd = 7.2 uM ET2