Structure of PDB 5x62 Chain A Binding Site BS01

Receptor Information
>5x62 Chain A (length=376) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQRENKAVARVIISFLKYEEYALKEIYNLRVKKWASISDRQKDMVPNYTK
YLANLKAAIIENGKFFRSVAEYALQSISFEPGEIVQPNDLDMSKTCSLLT
QVYREWSAEAISERNCLNSRLVPFLKTLSPPKADILIPGCGTGRLLVDLS
RMGYNCEGNEFSYHMLLVSQYMLNAGLLQNQIIIYPFIHCFSHWKKIEDQ
LSPIKVPDIEAWMGSMSICAGSFVDCYGRNQGTKISSHYTFSRRMQLSRA
KAENSKDVVVTNFFIDTGSNILDYLDTIGHVLKPGGIWCNFGPLLYHFEN
DHGVETTYEVNPINDYTPLMGLELSSDDIISIATNHLDFELIRRESGILC
GYGRYAGPESCAMPGYMCHYWILKSN
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 chain5x62 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x62 Substrate Recognition Mechanism of the Putative Yeast Carnosine N-methyltransferase
Resolution2.204 Å
Binding residue
(original residue number in PDB)		R111 G146 E167 F168 M172 S234 F235 N274 F275 F276 T279 Y371
Binding residue
(residue number reindexed from 1)		R104 G139 E160 F161 M165 S222 F223 N262 F263 F264 T267 Y352
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=6.42,Kd=379nM
Enzymatic activity
Enzyme Commision number 2.1.1.22: carnosine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030735 carnosine N-methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0035498 carnosine metabolic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5x62, PDBe:5x62, PDBj:5x62
PDBsum5x62
PubMed28654751
UniProtP53934|CARME_YEAST Carnosine N-methyltransferase (Gene Name=YNL092W)

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