Structure of PDB 6aw8 Chain A Binding Site BS02

Receptor Information
>6aw8 Chain A (length=213) Species: 1026970 (Nannospalax galili) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKEQRILRYVQQHAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDE
VIQEHNPSLVLELGAYCGYSAVRMARLLSPGARLLTMEKNPDYAAITQQM
LNFAGLQDKVTILIGASQDLIPQLKKYDVDTLDLVFLDHWKDRYLPDTIL
LEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKV
VDGLEKAVYKGPS
Ligand information
Ligand IDSAH
InChIInChI=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
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6aw8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aw8 Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M40 V42 G66 Y68 S72 E90 K91 Y95 A118 S119 D140 H141 W142
Binding residue
(residue number reindexed from 1)		M38 V40 G64 Y66 S70 E88 K89 Y93 A116 S117 D138 H139 W140
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006584 catecholamine metabolic process
GO:0032259 methylation
GO:0032502 developmental process
GO:0042417 dopamine metabolic process
GO:0042424 catecholamine catabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030424 axon
GO:0030425 dendrite

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6aw8, PDBe:6aw8, PDBj:6aw8
PDBsum6aw8
PubMed
UniProtA0A452CSQ0

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