Structure of PDB 2x09 Chain A Binding Site BS01

Receptor Information
>2x09 Chain A (length=850) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNATPIPGYVIQSSAQVSDDSAVSKPGFPTSGWYPVSSRSTVYAGLLQNG
KYADPFYSTNMQNVPAAQFSVPWWYRTDLNVDDTSSRTYLDFSGVLSKAD
VWVNGTKVATKDQVNGAYTRHDLDITAQVHTGVNSVAFKVYPNDPNRDLS
MGWIDWAQTPPDQNMGIVRDVLVRRSGAVALRSAHVIQKLNSALDHADLT
VKADVRNDSANAVQTTVAGTVAGKPISQTVSLAAKERKTVTFPLVGLDRP
NVWWPAGMGGQHRYDLDLTASVGGTPSDAAKSKFGVRDVKATLNSSGGRQ
YSVNGKPLLIRGGGYTPDLFLRWNETAAADKLKYVLNLGLNTVRLEGHIE
PDEFFDIADDLGVLTMPGWECCDKWEGQVNGEEKGEPWVESDYPIAKASM
FSEAERLRDHPSVISFHIGSDFAPDRRIEQGYLDAMKAADFLLPVIPAAS
ARPSPITGASGMKMNGPYDYVPPVYWYDKSQKDRGGAWSFNSETSAGVDI
PTMDTLKRMMSASELDTMWKNPSAKQYHRSSSDTFGNLKLFGDALTKRYG
ASANLNDFVRKAQLSQYENVRAEFESHSRNYTDSTNPSTGLIYWMLNSPW
TSLHWQLFDAYMDQNGAYYGAKKANEPLHIQYSHDNRSVVVINQTSNAVS
GLTATTKLYNLDGTEKYSNTKTGLSVGALGAKATAVTVPAVSGLSTTYLA
KNVLTDSSGKEVSRNVYWLSTKADTLNWGGSDWYYTPQSAFADLSGLNNL
GQSAVGATANSVAGADGTTTTTVTLKNTSGGRLPAFYVDSKVVDSAGKPV
LPVEWNDNAVSLWPGETTTLTAKYRTADLKGSKPSVRISGWNTGTQTVPA
Ligand information
Ligand IDX09
InChIInChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8-/m1/s1
InChIKeyRTYGUSZVNGAYPW-OZRXBMAMSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
OpenEye OEToolkits 1.6.1C1CN2C(C(C(C2C1O)O)O)CN
OpenEye OEToolkits 1.6.1C1C[N@]2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CN
ACDLabs 10.04OC2C1N(C(C(O)C1O)CN)CC2
CACTVS 3.352NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12
FormulaC8 H16 N2 O3
NameAMINO-AUSTRALINE;
(1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL
ChEMBL
DrugBank
ZINC
PDB chain2x09 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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PDB2x09 Inhibition of the Exo-Beta-D-Glucosaminidase Csxa by a Glucosamine-Configured Castanospermine and an Amino-Australine Analogue.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D203 W204 E394 C419 D469 M512 Y516 E541 W642 W653
Binding residue
(residue number reindexed from 1)		D155 W156 E346 C371 D421 M464 Y468 E493 W594 W605
Annotation score1
Binding affinityMOAD: Ki=175uM
PDBbind-CN: -logKd/Ki=3.76,Ki=175uM
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:2x09, PDBe:2x09, PDBj:2x09
PDBsum2x09
PubMed19795054
UniProtQ56F26|EBDG_AMYOR Exo-beta-D-glucosaminidase (Gene Name=csxA)

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