Structure of PDB 5pa7 Chain B Binding Site BS01
Receptor Information
>5pa7 Chain B (length=210) Species:
10116
(Rattus norvegicus) [
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DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEVGDAKGQIMDAVIRE
YSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFA
GLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEK
CGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDG
LEKAIYQGPS
Ligand information
Ligand ID
SAH
InChI
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKey
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
Software
SMILES
CACTVS 3.341
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04
O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
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
Formula
C14 H20 N6 O5 S
Name
S-ADENOSYL-L-HOMOCYSTEINE
ChEMBL
CHEMBL418052
DrugBank
DB01752
ZINC
ZINC000004228232
PDB chain
5pa7 Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
5pa7
Crystal Structure of a COMT complex
Resolution
2.12 Å
Binding residue
(original residue number in PDB)
G66 Y68 S72 E90 I91 A118 S119 D141 W143
Binding residue
(residue number reindexed from 1)
G60 Y62 S66 E84 I85 A112 S113 D135 W137
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1)
D135 K138 D163 N164 E193
Enzyme Commision number
2.1.1.6
: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0008171
O-methyltransferase activity
GO:0016206
catechol O-methyltransferase activity
Biological Process
GO:0006584
catecholamine metabolic process
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Molecular Function
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Biological Process
External links
PDB
RCSB:5pa7
,
PDBe:5pa7
,
PDBj:5pa7
PDBsum
5pa7
PubMed
UniProt
P22734
|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)
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