Structure of PDB 7mgy Chain A Binding Site BS01

Receptor Information

>7mgy Chain A (length=649) Species: 100226 (Streptomyces coelicolor A3(2))

PTVVGRIPVLDVRPVVQRGRRPAKAVTGESFEVSATVFREGHDAVGANVV
LRDPRGRPGPWTPMRELAPGTDRWGATVTAGETGTWSYTVEAWGDPVTTW
RHHARIKIPAGLDTDLVLEEGARLYERAAADVPGREDRRELLAAVDALRD
ESRPAASRLAAALTPQVDAVLARHPLRDLVTSSDPLPLLVERERALYGAW
YEFFPRSEGTPHTPHGTFRTAARRLPAIAAMGFDVVYLPPIHPIGTTHRK
GRNNTLSATGDDVGSPWAIGSPEGGHDSIHPALGTLDDFDHFVTEAGKLG
LEIALDFALQCSPDHPWVHKHPEWFHHRPDGTIAHAENPPKKYQDIYPIA
FDADPDGLATETVRILRHWMDHGVRIFRVDNPHTKPVAFWERVIADINGT
DPDVIFLAEAFTRPAMMATLAQIGFQQSYTYFTWRNTKQELTEYLTELSG
EAASYMRPNFFANTPDILHAYLQHGGRPAFEVRAVLAATLSPTWGIYSGY
ELCENTPLREGSEEYLDSEKYQLKPRDWTRAAREGTTIAPLVTRLNTIRR
ENPALRQLRDLHFHPTDKEEVIAYSKRQGSNTVLVVVNLDPRHTQEATVS
LDMPQLGLDWHESVPVRDELTGETYHWGRANYVRLEPGRTPAHVCTVLR

Ligand information

• Ligand ID: ZD1
• InChI: InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2/t5-,6+,7-,8+,9-,10+,11+,12+,13+/m0/s1
• InChIKey: UINFOZNGFLXUEC-QHWKHWDXSA-N
• SMILES:
  CACTVS 3.385: N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 2.0.7: C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
  CACTVS 3.385: N[CH]1C=C(CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
  ACDLabs 12.01: OCC1=CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
  OpenEye OEToolkits 2.0.7: C1=C(C(C(C(C1N)O)O)OC2C(C(C(C(O2)CO)O)O)O)CO
• Formula: C13 H23 N O9
• Name: (1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
• PDB chain: 7mgy Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mgy Stereoselective synthesis of a 4-⍺-glucoside of valienamine and its X-ray structure in complex with Streptomyces coelicolor GlgE1-V279S.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): K264 S279 W281 Q324 Y357 D359 D394 N395 E423 D480 K534 Y535
• Binding residue (residue number reindexed from 1): K250 S265 W267 Q310 Y343 D345 D380 N381 E409 D466 K520 Y521
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.4.99.16: starch synthase (maltosyl-transferring).

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0004556 alpha-amylase activity
• GO:0016757 glycosyltransferase activity
• GO:0016758 hexosyltransferase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0009313 oligosaccharide catabolic process
• GO:0030979 alpha-glucan biosynthetic process

External links

• PDB: RCSB:7mgy, PDBe:7mgy, PDBj:7mgy
• PDBsum: 7mgy
• PubMed: 34183716
• UniProt: Q9L1K2|GLGE1_STRCO Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1 (Gene Name=glgE1)