BioLiP

Receptor Information

>3qfy Chain A (length=822) Species: 11 (Cellulomonas gilvus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MRYGHFDDAAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDA
KMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHG
LGYSRITGERNGLKVETLFFVPLGENAEVQKVTVTNTSDAPKTATLFSFV
EFCLWNAQDDQTNYQRNLSIGEVEVEQDGPHGSAIYHKTEYRERRDHYAV
FGVNTRADGFDTDRDTFVGAYNSLGEASVPRAGKSADSVASGWYPIGSHS
VAVTLQPGESRDLVYVLGYLENPDEEKWADDAHQVVNKAPAHALLGRFAT
SEQVDAALEALNSYWTNLLSTYSVSSTDEKLDRMVNIWNQYQCMVTFNMS
RSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGS
AYHQYQPLTKRGNNDIGSGFNDDPLWLIAGVAAYIKESGDWGILDEPVPF
DNEPGSEVPLFEHLTRSFQFTVQNRGPHGLPLIGRADWNDCLNLNCFSTT
PGESFQTTENQAGGVAESVFIAAQFVLYGAEYATLAERRGLADVATEARK
YVDEVRAAVLEHGWDGQWFLRAYDYYGNPVGTDAKPEGKIWIEPQGFAVM
AGIGVGEGPDDADAPAVKALDSVNEMLGTPHGLVLQYPAYTTYQIELGEV
STYPPGYKENGGIFCHNNPWVIIAETVVGRGAQAFDYYKRITPAYREDIS
DTHKLEPYVYAQMIAGKEAVRAGEAKNSWLTGTAAWNFVAVSQYLLGVRP
DYDGLVVDPQIGPDVPSYTVTRVARGATYEITVTNSGAPGARASLTVDGA
PVDGRTVPYAPAGSTVRVEVTV

Ligand ID

IFM

InChI

InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

InChIKey

QPYJXFZUIJOGNX-HSUXUTPPSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[CH]1CNC[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
ACDLabs 10.04	OC1C(CO)CNCC1O
CACTVS 3.341	OC[C@H]1CNC[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C1C(C(C(CN1)O)O)CO

Formula

C6 H13 N O3

Name

5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
Afegostat;
isofagomine;
(3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL

PDB chain

3qfy Chain A Residue 1903 [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	3qfy Interactions between glycoside hydrolase family 94 cellobiose phosphorylase and glucosidase inhibitors
Resolution	2.3 Å
Binding residue (original residue number in PDB)	R367 D368 W488 D490 E659 F664
Binding residue (residue number reindexed from 1)	R367 D368 W488 D490 E659 F664
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.12,Ki=0.75uM

Enzyme Commision number

2.4.1.20: cellobiose phosphorylase.

	Molecular Function
GO:0003824	catalytic activity
GO:0016757	glycosyltransferase activity
GO:0030246	carbohydrate binding

	Biological Process
GO:0005975	carbohydrate metabolic process

PDB	RCSB:3qfy, PDBe:3qfy, PDBj:3qfy
PDBsum	3qfy
PubMed
UniProt	O66264

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Structure of PDB 3qfy Chain A Binding Site BS02