Structure of PDB 4pxq Chain B Binding Site BS01

Receptor Information
>4pxq Chain B (length=515) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRYEEIDCLINDDATIKGRREGSEVYMPFSWMEKYFEVYGKVVQYDGYDR
FEFSHSYSKVYAQREQYHPNGVFMSFEGYNVEVRDRVKCISGVEGVPLST
QWGPQGYFYAIQIAQYGLSHYSKNLTERPPHVEVYDTAEERDSRSSAWTV
PKGCSLTRVYDKTRATSVREFSAPENSEGVSLPLGNTKDFIISFDLKFTS
NGSVSVILETTEKGPPFVIHYVTTTQLILLKDRDITYGIGPRTTWTTVTR
DLLTDLRKGIGLSNTKAVKATKTMPRRVVKLVVHGTGTIDNITISTTSHM
AAFYAASDWLVRNQDERGGWPIMVTRKLGEGFRALEPGWYSAMAQGQAMS
TLVRAYLMTKDDRYLKAALRATGPFKLPSEQHGVKAVFMNKYDWYEEYPT
IPSSFVLNGFIYSLIGLFDLAQTAGEKLGRDAGQLYSKGMESLKVMLPLY
DTGSGTIYDLRHFILGTAPNLARWDYHTTHINQLQLLGTIDNSPIFRDSV
KRWKSYLKGGRAKHN
Ligand information
Ligand IDSGN
InChIInChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyDQTRACMFIGDHSN-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
CACTVS 3.341O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O
CACTVS 3.341O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
FormulaC6 H13 N O11 S2
Name2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
N,O6-DISULFO-GLUCOSAMINE;
6-O-sulfo-N-sulfo-alpha-D-glucosamine;
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
ChEMBL
DrugBankDB03959
ZINC
PDB chain4pxq Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pxq Structural and Functional Study of d-Glucuronyl C5-epimerase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R396 K397 G399 E400
Binding residue
(residue number reindexed from 1)		R326 K327 G329 E330
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.3.17: heparosan-N-sulfate-glucuronate 5-epimerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0047464 heparosan-N-sulfate-glucuronate 5-epimerase activity
Biological Process
GO:0015012 heparan sulfate proteoglycan biosynthetic process
GO:0030210 heparin biosynthetic process
Cellular Component
GO:0000139 Golgi membrane
GO:0005794 Golgi apparatus
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pxq, PDBe:4pxq, PDBj:4pxq
PDBsum4pxq
PubMed25568314
UniProtF1QR43|GLCEB_DANRE D-glucuronyl C5-epimerase B (Gene Name=glceb)

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