Structure of PDB 8d6k Chain B Binding Site BS01

Receptor Information

>8d6k 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 ID

RT6

InChI

InChI=1S/C19H33NO9/c21-7-9-6-11(20-10-4-2-1-3-5-10)13(23)16(26)18(9)29-19-17(27)15(25)14(24)12(8-22)28-19/h6,10-27H,1-5,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1

InChIKey

YAIDDCWZVAZCDT-DXAFFUQDSA-N

SMILES

Software	SMILES
ACDLabs 12.01	OCC1=CC(NC2CCCCC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CACTVS 3.385	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](NC3CCCCC3)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C1CCC(CC1)N[C@H]2C=C(C(C([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
CACTVS 3.385	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](NC3CCCCC3)C=C2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	C1CCC(CC1)NC2C=C(C(C(C2O)O)OC3C(C(C(C(O3)CO)O)O)O)CO

Formula

C19 H33 N O9

Name

(1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside

ChEMBL

DrugBank

ZINC

PDB chain

8d6k Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8d6k Synthesis of C 7 /C 8 -cyclitols and C 7 N-aminocyclitols from maltose and X-ray crystal structure of Streptomyces coelicolor GlgEI V279S in a complex with an amylostatin GXG-like derivative.
Resolution	2.73 Å
Binding residue (original residue number in PDB)	K264 S279 W281 Q324 K355 Y357 D359 D394 N395 E423 F425 D480 K534 Y535
Binding residue (residue number reindexed from 1)	K250 S265 W267 Q310 K341 Y343 D345 D380 N381 E409 F411 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

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Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:8d6k, PDBe:8d6k, PDBj:8d6k
PDBsum	8d6k
PubMed	36157042
UniProt	Q9L1K2\|GLGE1_STRCO Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1 (Gene Name=glgE1)

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