Structure of PDB 4u31 Chain A Binding Site BS01

Receptor Information
>4u31 Chain A (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 IDGPM
InChIInChI=1S/C7H15O8P/c8-1-3-5(9)7(11)6(10)4(15-3)2-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6+,7+/m1/s1
InChIKeyXRMRHVWWWWFMKR-OVHBTUCOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[CH]1O[CH](C[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)CP(=O)(O)O)O)O)O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CP(=O)(O)O)O)O)O)O
ACDLabs 12.01O=P(O)(O)CC1OC(C(O)C(O)C1O)CO
CACTVS 3.370OC[C@H]1O[C@H](C[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC7 H15 O8 P
Name(1S)-1,5-anhydro-1-(phosphonomethyl)-D-glucitol;
GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID;
Alpha-1 phosphonomethylene-D-glucopyranose
ChEMBL
DrugBank
ZINCZINC000024987860
PDB chain4u31 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u31 Crystal structures of Mycobacterium tuberculosis GlgE and complexes with non-covalent inhibitors.
Resolution1.849 Å
Binding residue
(original residue number in PDB)		W281 Q324 N352 Y357 D394 N395 E423 D480
Binding residue
(residue number reindexed from 1)		W267 Q310 N338 Y343 D380 N381 E409 D466
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:4u31, PDBe:4u31, PDBj:4u31
PDBsum4u31
PubMed26245983
UniProtQ9L1K2|GLGE1_STRCO Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1 (Gene Name=glgE1)

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