Structure of PDB 2x6t Chain I Binding Site BS02

Receptor Information
>2x6t Chain I (length=307) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIVTGGAGFIGSNIVKALNDKGITDILVVDNLKDGTKFVNLVDLNIADY
MDKEDFLIQIMAGEEFGDVEAIFHEGACSSTTEWDGKYMMDNNYQYSKEL
LHYCLEREIPFLYASSAATYGGRTSDFIESREYEKPLNVFGYSKFLFDEY
VRQILPEANSQIVGFRYFNVYGPREGHKGSMASVAFHLNTQLNNGESPKL
FEGSENFKRDFVYVGDVADVNLWFLENGVSGIFNLGTGRAESFQAVADAT
LAYHKKGQIEYIPFPDKLKGRYQAFTQADLTNLRAAGYDKPFKTVAEGVT
EYMAWLN
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2x6t Chain I Residue 1320 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x6t The Crystal Structure of the Y140F Mutant of Adp-L-Glycero-D-Manno-Heptose 6-Epimerase Bound to Adp-Beta-D-Mannose Suggests a One Base Mechanism.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		T81 S180 M181 A182 V184 H187 L200 F201 R209 F243 Y272
Binding residue
(residue number reindexed from 1)		T81 S180 M181 A182 V184 H187 L200 F201 R209 F243 Y272
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S80 S116 F140 K144 K178 H187 Q277 N282 L283
Catalytic site (residue number reindexed from 1) S80 S116 F140 K144 K178 H187 Q277 N282 L283
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2x6t, PDBe:2x6t, PDBj:2x6t
PDBsum2x6t
PubMed20506248
UniProtP67910|HLDD_ECOLI ADP-L-glycero-D-manno-heptose-6-epimerase (Gene Name=hldD)

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