Structure of PDB 6h40 Chain A Binding Site BS02

Receptor Information
>6h40 Chain A (length=220) Species: 1122247 (Mycolicibacterium hassiacum DSM 44199) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDIRDTDALFALADRVTGFMPADEGRTLYETAVRYLGDGVGVEIGTYCGK
STVLLGAAARQTGGVVFTVDHHHGSEEHQPGWEYHDPSLVDPVTGLFDTL
PRLRHTLDEADLYDHVVAVVGKSAVVARGWRTPLRFLFIDGGHTEEAAQR
DFDGWARWVEVGGALVIHDVFPDPKDGGQAPFHIYQRALNTGDFREVNAY
GSMRVLERTSGIAGQPLKLA
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 chain6h40 Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h40 Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides.
Resolution1.053 Å
Binding residue
(original residue number in PDB)		G19 G46 Y48 S52 D71 H72 G75 S76 S124 D141 G143
Binding residue
(residue number reindexed from 1)		G18 G45 Y47 S51 D70 H71 G74 S75 S123 D140 G142
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.365: MMP 1-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0030206 chondroitin sulfate biosynthetic process
GO:0032259 methylation
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6h40, PDBe:6h40, PDBj:6h40
PDBsum6h40
PubMed30606802
UniProtK5B7F3|MET1_MYCHD MMP 1-O-methyltransferase (Gene Name=meT1)

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