Structure of PDB 7ud6 Chain A Binding Site BS01

Receptor Information
>7ud6 Chain A (length=265) Species: 9606,10116 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLFVALYDYEARTEDDLSFHKGEKFVILRSSEGDWWLAVSLTTGEQGYIP
SNYVAPVGGGTKEQRILEFVQLVAKPGDPQSVLEAIDQYCTYAEWAMNVG
DAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINP
DCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHW
KDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTH
YSSVDGLEKAIYQGP
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 chain7ud6 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ud6 Designer installation of a substrate recruitment domain to tailor enzyme specificity.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		M102 N103 V104 G128 Y130 S134 M151 E152 I153 A180 S181 D203 H204 W205
Binding residue
(residue number reindexed from 1)		M97 N98 V99 G123 Y125 S129 M146 E147 I148 A175 S176 D198 H199 W200
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0008171 O-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7ud6, PDBe:7ud6, PDBj:7ud6
PDBsum7ud6
PubMed36509904
UniProtP06241|FYN_HUMAN Tyrosine-protein kinase Fyn (Gene Name=FYN);
P22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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