Structure of PDB 3etn Chain A Binding Site BS01

Receptor Information
>3etn Chain A (length=192) Species: 272559 (Bacteroides fragilis NCTC 9343) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMIESIQELLQKEAQAVLNIPVTDAYEKAVELIVEQIHRKKGKLVTSGMG
KAGQIAMNIATTFCSTGIPSVFLHPSEAQHGDLGILQENDLLLLISNSGK
TREIVELTQLAHNLNPGLKFIVITGNPDSPLASESDVCLSTGHPAEVCTL
GMTPTTSTTVMTVIGDILVVQTMKRTEFTIEEYSKRHHGGYL
Ligand information
Ligand IDCMK
InChIInChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
InChIKeyYWWJKULNWGRYAS-UOVSKDHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O
FormulaC17 H26 N3 O15 P
NameCYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
ChEMBL
DrugBankDB04482
ZINCZINC000030725157
PDB chain3etn Chain A Residue 500 [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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PDB3etn Structural analysis of arabinose-5-phosphate isomerase from Bacteroides fragilis and functional implications.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M48 G49 A51 S95 N96 S97 K99 T100
Binding residue
(residue number reindexed from 1)		M49 G50 A52 S96 N97 S98 K100 T101
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0019146 arabinose-5-phosphate isomerase activity
GO:0097367 carbohydrate derivative binding
Biological Process
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3etn, PDBe:3etn, PDBj:3etn
PDBsum3etn
PubMed25286848
UniProtQ5LIW1

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