Structure of PDB 3igs Chain A Binding Site BS01

Receptor Information
>3igs Chain A (length=230) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMSLLEQLDKNIAASGGLIVSCQPVPGSPLDKPEIVAAMALAAEQAGAVA
VRIEGIDNLRMTRSLVSVPIIGIIKRDLDESPVRITPFLDDVDALAQAGA
AIIAVDGTARQRPVAVEALLARIHHHHLLTMADCSSVDDGLACQRLGADI
IGTTMSGYTTPDTPEEPDLPLVKALHDAGCRVIAEGRYNSPALAAEAIRY
GAWAVTVGSAITRLEHICGWYNDALKKAAS
Ligand information
Ligand ID16G
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-PVFLNQBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
CACTVS 3.341CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE;
N-acetyl-6-O-phosphono-alpha-D-glucosamine;
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000004097100
PDB chain3igs Chain A Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3igs ?
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K74 R83 M154 Y157 S208 R212
Binding residue
(residue number reindexed from 1)		K75 R84 M155 Y158 S209 R213
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.3.9: N-acylglucosamine-6-phosphate 2-epimerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016857 racemase and epimerase activity, acting on carbohydrates and derivatives
GO:0047465 N-acylglucosamine-6-phosphate 2-epimerase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006051 N-acetylmannosamine metabolic process
GO:0006053 N-acetylmannosamine catabolic process
GO:0019262 N-acetylneuraminate catabolic process
Cellular Component
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:3igs, PDBe:3igs, PDBj:3igs
PDBsum3igs
PubMed
UniProtQ8ZLQ7|NANE2_SALTY Putative N-acetylmannosamine-6-phosphate 2-epimerase 2 (Gene Name=nanE2)

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