Structure of PDB 5vsj Chain B Binding Site BS01

Receptor Information
>5vsj Chain B (length=649) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVVGRIPVLDVRPVVQRGRRPAKAVTGESFEVSATVFREGHDAVGANVV
LRDPRGRPGPWTPMRELAPGTDRWGATVTAGETGTWSYTVEAWGDPVTTW
RHHARIKIPAGLDTDLVLEEGARLYERAAADVPGREDRRELLAAVDALRD
ESRPAASRLAAALTPQVDAVLARHPLRDLVTSSDPLPLLVERERALYGAW
YEFFPRSEGTPHTPHGTFRTAARRLPAIAAMGFDVVYLPPIHPIGTTHRK
GRNNTLSATGDDVGSPWAIGSPEGGHDSIHPALGTLDDFDHFVTEAGKLG
LEIALDFALQCSPDHPWVHKHPEWFHHRPDGTIAHAENPPKKYQDIYPIA
FDADPDGLATETVRILRHWMDHGVRIFRVDNPHTKPVAFWERVIADINGT
DPDVIFLAEAFTRPAMMATLAQIGFQQSYTYFTWRNTKQELTEYLTELSG
EAASYMRPNFFANTPDILHAYLQHGGRPAFEVRAVLAATLSPTWGIYSGY
ELCENTPLREGSEEYLDSEKYQLKPRDWTRAAREGTTIAPLVTRLNTIRR
ENPALRQLRDLHFHPTDKEEVIAYSKRQGSNTVLVVVNLDPRHTQEATVS
LDMPQLGLDWHESVPVRDELTGETYHWGRANYVRLEPGRTPAHVCTVLR
Ligand information
Ligand ID9HV
InChIInChI=1S/C14H28NO12P/c16-3-6-9(19)13(7(4-17)15(6)1-2-28(23,24)25)27-14-12(22)11(21)10(20)8(5-18)26-14/h6-14,16-22H,1-5H2,(H2,23,24,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-/m1/s1
InChIKeyQLKUMDMMFYIFJS-IDWYSJKESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(CC[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C(CP(=O)(O)O)N1C(C(C(C1CO)OC2C(C(C(C(O2)CO)O)O)O)O)CO
OpenEye OEToolkits 2.0.6C(CP(=O)(O)O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO
ACDLabs 12.01C1(N(CCP(O)(O)=O)C(CO)C(C1O)OC2C(O)C(C(C(CO)O2)O)O)CO
CACTVS 3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)N(CC[P](O)(O)=O)[CH]2CO)[CH](O)[CH](O)[CH]1O
FormulaC14 H28 N O12 P
Name{2-[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain5vsj Chain B Residue 702 [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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PDB5vsj Zwitterionic pyrrolidene-phosphonates: inhibitors of the glycoside hydrolase-like phosphorylase Streptomyces coelicolor GlgEI-V279S.
Resolution2.456 Å
Binding residue
(original residue number in PDB)		K264 S279 W281 Q324 K355 Y357 D359 R392 D394 N395 E423 D480 K534 Y535
Binding residue
(residue number reindexed from 1)		K250 S265 W267 Q310 K341 Y343 D345 R378 D380 N381 E409 D466 K520 Y521
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vsj, PDBe:5vsj, PDBj:5vsj
PDBsum5vsj
PubMed28422240
UniProtQ9L1K2|GLGE1_STRCO Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1 (Gene Name=glgE1)

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