Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17448 | Target Info | |||
| Target Name | Histamine N-methyltransferase (HNMT) | ||||
| Synonyms | Histamine-N-methyltransferase; HNMT; HMT | ||||
| Target Type | Successful Target | ||||
| Gene Name | HNMT | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cysteine Sulfenic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SO | ||||
| InChI | 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | FXIRVRPOOYSARH-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165339 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2AOT Histamine Methyltransferase Complexed with the Antihistamine Drug Diphenhydramine | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
MRSLFSDHGK 14 YVESFRRFLN24 HSTEHQCMQE34 FMDKKLPGII44 GRIGDTKSEI54 KILSIGGGAG 64 EIDLQILSKV74 QAQYPGVCIN84 NEVVEPSAEQ94 IAKYKELVAK104 TSNLENVKFA 114 WHKETSSEYQ124 SRMLEKKELQ134 KWDFIHMIQM144 LYYVKDIPAT154 LKFFHSLLGT 164 NAKMLIIVVS174 GSSGWDKLWK184 KYGSRFPQDD194 LCQYITSDDL204 TQMLDNLGLK 214 YEYDLLSTMD225 ISDCFIDGNE235 NGDLLWDFLT245 ETNFNATAPP256 DLRAELGKDL 266 QEPEFSAKKE276 GKVLFNNTLS286 FIVIEA> Chain B MRSLFSDHGK 14 YVESFRRFLN24 HSTEHQCMQE34 FMDKKLPGII44 GRIGDTKSEI54 KILSIGGGAG 64 EIDLQILSKV74 QAQYPGVINN85 EVVEPSAEQI95 AKYKELVAKT105 SNLENVKFAW 115 HKETSSEYQS125 RMLEKKELQK135 WDFIHMIQML145 YYVKDIPATL155 KFFHSLLGTN 165 AKMLIIVVSG175 SSGWDKLWKK185 YGSRFPQDDL195 CQYITSDDLT205 QMLDNLGLKY 215 ECYDLLSTMD225 ISDCFIDGNE235 NGDLLWDFLT245 ETNFNATAPP256 DLRAELGKDL 266 QEPEFSAKKE276 GKVLFNNTLS286 FIVIEA
|
|||||
|
|
ARG6[A]
2.863
SER7[A]
3.733
LEU8[A]
3.679
SER10[A]
4.108
ASP11[A]
3.139
LYS14[A]
3.316
SER201[A]
3.100
THR205[A]
3.493
TYR215[A]
4.353
GLU216[A]
1.330
TYR218[A]
1.328
ASP219[A]
3.891
ASP242[A]
3.485
GLU246[A]
4.520
THR247[A]
1.328
ASN249[A]
1.331
PHE250[A]
3.548
THR253[A]
4.188
SER286[A]
3.793
PHE287[A]
3.373
ILE288[A]
3.617
PHE113[B]
4.817
ARG6[B]
2.980
SER7[B]
3.549
LEU8[B]
3.664
SER10[B]
4.376
ASP11[B]
2.945
LYS14[B]
4.586
SER52[B]
4.134
GLU53[B]
3.449
ILE54[B]
2.900
GLY80[B]
3.635
VAL81[B]
1.331
ILE83[B]
1.321
ASN84[B]
4.305
GLU109[B]
4.976
ASN110[B]
3.543
ASP242[B]
4.101
GLU246[B]
4.489
THR247[B]
1.330
ASN249[B]
1.327
PHE250[B]
3.252
THR253[B]
3.871
|
|||||
| PDB ID: 2AOU Histamine Methyltransferase Complexed with the Antimalarial Drug Amodiaquine | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
MRSLFSDHGK 14 YVESFRRFLN24 HSTEHQCMQE34 FMDKKLPGII44 GRIGDTKSEI54 KILSIGGGAG 64 EIDLQILSKV74 QAQYPGVCIN84 NEVVEPSAEQ94 IAKYKELVAK104 TSNLENVKFA 114 WHKETSSEYQ124 SRMLEKKELQ134 KWDFIHMIQM144 LYYVKDIPAT154 LKFFHSLLGT 164 NAKMLIIVVS174 GSSGWDKLWK184 KYGSRFPQDD194 LCQYITSDDL204 TQMLDNLGLK 214 YEYDLLSTMD225 ISDCFIDGNE235 NGDLLWDFLT245 ETNFNATAPP256 DLRAELGKDL 266 QEPEFSAKKE276 GKVLFNNTLS286 FIVIEA> Chain B SMRSLFSDHG 13 KYVESFRRFL23 NHSTEHQCMQ33 EFMDKKLPGI43 IGRIGDTKSE53 IKILSIGGGA 63 GEIDLQILSK73 VQAQYPGVIN84 NEVVEPSAEQ94 IAKYKELVAK104 TSNLENVKFA 114 WHKETSSEYQ124 SRMLEKKELQ134 KWDFIHMIQM144 LYYVKDIPAT154 LKFFHSLLGT 164 NAKMLIIVVS174 GSSGWDKLWK184 KYGSRFPQDD194 LCQYITSDDL204 TQMLDNLGLK 214 YECYDLLSTM224 DISDCFIDGN234 ENGDLLWDFL244 TETCNFNATA254 PPDLRAELGK 264 DLQEPEFSAK274 KEGKVLFNNT284 LSFIVIEA
|
|||||
|
|
SER201[A]
3.501
THR205[A]
3.824
TYR215[A]
4.351
GLU216[A]
1.329
TYR218[A]
1.335
ASP219[A]
3.583
SER286[A]
3.862
PHE287[A]
3.368
ILE288[A]
3.934
SER52[B]
4.180
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for inhibition of histamine N-methyltransferase by diverse drugs. J Mol Biol. 2005 Oct 21;353(2):334-344. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.