Structure of PDB 4ivn Chain B Binding Site BS01

Receptor Information
>4ivn Chain B (length=261) Species: 196600 (Vibrio vulnificus YJ016) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLLVRLRSNMEPFSKKLRVVADYILENAHDVQFQTITDLARNTQTSEATV
VRLCRDMGYKGYSDFRMALAVDLSQDICDVSAQSAVDSLQDTAKLIDRKS
LARIVERVHQAEFIGCIGVGASSIVGRYLAYRLIRIGKKAIMFEDTHLAA
MSASRSSQGDLWFAVSSSGSTKEVIHAAGLAYKRDIPVVSLTNINHSPLS
SLSTEMLVAARPEGPLTGGAFASKVGALLLVDVLVNSLLESYPEYKDSVQ
ETAEVVIPLMA
Ligand information
Ligand IDBMX
InChIInChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1
InChIKeyBRGMHAYQAZFZDJ-UOLFYFMNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose;
2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRANOSE;
N-acetyl-6-O-phosphono-alpha-D-mannosamine;
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannose;
2-acetamido-2-deoxy-6-O-phosphono-D-mannose;
2-acetamido-2-deoxy-6-O-phosphono-mannose
ChEMBL
DrugBank
ZINC
PDB chain4ivn Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ivn Structural insights into the regulation of sialic acid catabolism by the Vibrio vulnificus transcriptional repressor NanR
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y147 V272 M276
Binding residue
(residue number reindexed from 1)		Y131 V256 M260
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0001217 DNA-binding transcription repressor activity
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0032993 protein-DNA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ivn, PDBe:4ivn, PDBj:4ivn
PDBsum4ivn
PubMed23832782
UniProtQ7MD38

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