Structure of PDB 3etn Chain A Binding Site BS02

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 B 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)		H187 G189 Y190
Binding residue
(residue number reindexed from 1)		H188 G190 Y191
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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