Structure of PDB 6rrw Chain A Binding Site BS01

Receptor Information
>6rrw Chain A (length=1005) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHK
LKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAE
ISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLL
QLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTH
YSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPK
VCCQFDFKRMGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNV
LLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYF
DAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLM
HYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVV
VDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPG
SGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDL
ANNPVEAQVSPVWSWHHDTIHPQGSTTKYRIIFKARVPPMGLATYVLTIS
DSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLA
FSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASP
VELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDN
TEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFI
EDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKP
VLHIYRLVLEKVNNCVRPSELHPAGYLTSAAHKASQSLLDPLDKFIFAEN
EWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQC
GTEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAY
VSSHS
Ligand information
Ligand IDKG5
InChIInChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1
InChIKeyFGUXCOMLHUOVQN-QGNCETNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1COCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)c3ccc4c(c3)OCCCO4
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
OpenEye OEToolkits 2.0.7c1cc(ccc1COCCCCCN2CC(C(C(C2CO)O)O)O)c3ccc4c(c3)OCCCO4
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
FormulaC27 H37 N O7
Name(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
ChEMBLCHEMBL3354056
DrugBank
ZINCZINC000299824987
PDB chain6rrw Chain A Residue 1101 [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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PDB6rrw Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H90 D92 W95 D204 D341 H471 D472 Y727 R876
Binding residue
(residue number reindexed from 1)		H60 D62 W65 D174 D308 H438 D439 Y690 R839
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.114: mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004559 alpha-mannosidase activity
GO:0004572 mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase activity
GO:0015923 mannosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006013 mannose metabolic process
GO:0006486 protein glycosylation
GO:0006491 N-glycan processing
GO:0016063 rhodopsin biosynthetic process
GO:0035010 encapsulation of foreign target
Cellular Component
GO:0000139 Golgi membrane
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005795 Golgi stack
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6rrw, PDBe:6rrw, PDBj:6rrw
PDBsum6rrw
PubMed32605368
UniProtQ24451|MAN2_DROME Alpha-mannosidase 2 (Gene Name=alpha-Man-IIa)

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