Structure of PDB 1eq2 Chain H Binding Site BS01

Receptor Information
>1eq2 Chain H (length=297) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIVTGGAGFIGSNIVKALNDKGITDILVVDNLKDGTKFVNLVDLNIADY
MDKEDFLIQIMAGEEFGDVEAIFHEGACSSTTEWDGKYMMDNNYQYSKEL
LHYCLEREIPFLYASSAATYGGRTSDFIESREYEKPLNVYGYSKFLFDEY
VRQILPEANSQIVGFRYFNVYGPREGHKGSMASVAFHLNTQLNNGESPKL
FEGSENFKRDFVYVGDVADVNLWFLENGVSGIFNLGTGRAESFQAVADAT
LAYHKKGQIEYYQAFTQADLTNLRAAGYDKPFKTVAEGVTEYMAWLN
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1eq2 Chain H Residue 2407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eq2 The crystal structure of ADP-L-glycero-D-mannoheptose 6-epimerase: catalysis with a twist.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G6 F10 I11 D31 N32 K38 K53 E75 G76 A77 S79 N92 Y96 A114 S116 Y140 K144 Y167 F168 V170 H177 K178
Binding residue
(residue number reindexed from 1)		G6 F10 I11 D31 N32 K38 K53 E75 G76 A77 S79 N92 Y96 A114 S116 Y140 K144 Y167 F168 V170 H177 K178
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S116 Y140 K144 K178
Catalytic site (residue number reindexed from 1) S116 Y140 K144 K178
Enzyme Commision number 5.1.3.20: ADP-glyceromanno-heptose 6-epimerase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008712 ADP-glyceromanno-heptose 6-epimerase activity
GO:0016853 isomerase activity
GO:0050661 NADP binding
GO:0070401 NADP+ binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009244 lipopolysaccharide core region biosynthetic process
GO:0097171 ADP-L-glycero-beta-D-manno-heptose biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1eq2, PDBe:1eq2, PDBj:1eq2
PDBsum1eq2
PubMed10896473
UniProtP67910|HLDD_ECOLI ADP-L-glycero-D-manno-heptose-6-epimerase (Gene Name=hldD)

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