Structure of PDB 1i8t Chain B Binding Site BS01

Receptor Information
>1i8t Chain B (length=367) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDYIIVGSGLFGAVCANELKKLNKKVLVIEKRNHIGGNAYTEDCEGIQI
HKYGAHIFHTNDKYIWDYVNDLVEFNRFTNSPLAIYKDKLFNLPFNMNTF
HQMWGVKDPQEAQNIINAQKKKYGDKVPENLEEQAISLVGEDLYQALIKG
YTEKQWGRSAKELPAFIIKRIPVRFTFDNNYFSDRYQGIPVGGYTKLIEK
MLEGVDVKLGIDFLKDKDSLASKAHRIIYTGPIDQYFDYRFGALEYRSLK
FETERHEFPNFQGNAVINFTDANVPYTRIIEHKHFDYVETKHTVVTKEYP
LEWKVGDEPYYPVNDNKNMELFKKYRELASREDKVIFGGRLAEYKYYDMH
QVISAALYQVKNIMSTD
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1i8t Chain B Residue 451 [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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PDB1i8t UDP-galactopyranose mutase has a novel structure and mechanism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V7 G8 G10 F12 E31 K32 G38 N39 A55 H56 I57 D212 F213 G231 Y311 G339 R340 Y346 Y347 D348 M349
Binding residue
(residue number reindexed from 1)		V7 G8 G10 F12 E31 K32 G38 N39 A55 H56 I57 D212 F213 G231 Y311 G339 R340 Y346 Y347 D348 M349
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R170 R174 R247 R278 E298 Y346 D348
Catalytic site (residue number reindexed from 1) R170 R174 R247 R278 E298 Y346 D348
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0042803 protein homodimerization activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1i8t, PDBe:1i8t, PDBj:1i8t
PDBsum1i8t
PubMed11573090
UniProtP37747|GLF_ECOLI UDP-galactopyranose mutase (Gene Name=glf)

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