Structure of PDB 2x05 Chain A Binding Site BS01

Receptor Information
>2x05 Chain A (length=851) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGNATPIPGYVIQSSAQVSDDSAVSKPGFPTSGWYPVSSRSTVYAGLLQN
GKYADPFYSTNMQNVPAAQFSVPWWYRTDLNVDDTSSRTYLDFSGVLSKA
DVWVNGTKVATKDQVNGAYTRHDLDITAQVHTGVNSVAFKVYPNDPNRDL
SMGWIDWAQTPPDQNMGIVRDVLVRRSGAVALRSAHVIQKLNSALDHADL
TVKADVRNDSANAVQTTVAGTVAGKPISQTVSLAAKERKTVTFPLVGLDR
PNVWWPAGMGGQHRYDLDLTASVGGTPSDAAKSKFGVRDVKATLNSSGGR
QYSVNGKPLLIRGGGYTPDLFLRWNETAAADKLKYVLNLGLNTVRLEGHI
EPDEFFDIADDLGVLTMPGWECCDKWEGQVNGEEKGEPWVESDYPIAKAS
MFSEAERLRDHPSVISFHIGSDFAPDRRIEQGYLDAMKAADFLLPVIPAA
SARPSPITGASGMKMNGPYDYVPPVYWYDKSQKDRGGAWSFNSETSAGVD
IPTMDTLKRMMSASELDTMWKNPSAKQYHRSSSDTFGNLKLFGDALTKRY
GASANLNDFVRKAQLSQYENVRAEFESHSRNYTDSTNPSTGLIYWMLNSP
WTSLHWQLFDAYMDQNGAYYGAKKANEPLHIQYSHDNRSVVVINQTSNAV
SGLTATTKLYNLDGTEKYSNTKTGLSVGALGAKATAVTVPAVSGLSTTYL
AKNVLTDSSGKEVSRNVYWLSTKADTLNWGGSDWYYTPQSAFADLSGLNN
LGQSAVGATANSVAGADGTTTTTVTLKNTSGGRLPAFYVDSKVVDSAGKP
VLPVEWNDNAVSLWPGETTTLTAKYRTADLKGSKPSVRISGWNTGTQTVP
A
Ligand information
Ligand IDX05
InChIInChI=1S/C8H16N2O3/c9-4-3-10-2-1-5(11)6(10)8(13)7(4)12/h4-8,11-13H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1
InChIKeyLKBIVYWSUHFIBP-TVNFTVLESA-N
SMILES
SoftwareSMILES
CACTVS 3.352N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1C1C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)N
ACDLabs 10.04OC1CCN2C1C(O)C(O)C(N)C2
OpenEye OEToolkits 1.6.1C1CN2CC(C(C(C2C1O)O)O)N
CACTVS 3.352N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
FormulaC8 H16 N2 O3
NameAMINO-CASTANOSPERMINE;
(1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL
ChEMBL
DrugBank
ZINC
PDB chain2x05 Chain A Residue 1900 [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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PDB2x05 Inhibition of the Exo-Beta-D-Glucosaminidase Csxa by a Glucosamine-Configured Castanospermine and an Amino-Australine Analogue.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I202 D203 W204 E394 C419 D469 Y516 E541 W642
Binding residue
(residue number reindexed from 1)		I155 D156 W157 E347 C372 D422 Y469 E494 W595
Annotation score1
Binding affinityMOAD: Ki=610nM
Enzymatic activity
Enzyme Commision number 3.2.1.165: exo-1,4-beta-D-glucosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x05, PDBe:2x05, PDBj:2x05
PDBsum2x05
PubMed19795054
UniProtQ56F26|EBDG_AMYOR Exo-beta-D-glucosaminidase (Gene Name=csxA)

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