Structure of PDB 5er9 Chain B Binding Site BS02

Receptor Information
>5er9 Chain B (length=393) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGNFDLFVVGSGFFGLTIAERAATQLGKRVLVIERRPHIGGNAYSEPEPE
TGIEVHKYGAHLFHTSNKRVWDYVRQFTDFTGYQHRVFAMHNGQAYQFPM
GLGLVSQFFGRYFSPDEARALIAEQASEIDTKDAKNFEEKAISLVGRPLY
EAFIKHYTAKQWQTDPKDLPASNITRLPVRYTFDNRYFNDTYEGLPVEGY
TKWLENMAADERIEVRLDTDWFDVRDDLRAANPDAPVVYTGPLDRYFDYA
EGRLGWRTLDFELEVLETGDFQGTPVMNYNDLDVPYTRIHEFRHFHPERT
YPTDKTVIMREYSRFADNDDEPYYPINTEADRAVLAAYRARAKAETASAK
VLFGGRLGTYQYLDMHMAIASALSMFDNVLAPHLSEGASLVTE
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 chain5er9 Chain B Residue 502 [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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PDB5er9 Structural dynamics of UDP-galactopyranose mutase from Mycobacterium smegmatis
Resolution1.689 Å
Binding residue
(original residue number in PDB)		V22 G23 G25 F26 F27 I46 E47 R48 R49 G54 N55 A73 H74 L75 D233 W234 F235 T253 G254 P255 R258 G368 R369 D377 M378
Binding residue
(residue number reindexed from 1)		V9 G10 G12 F13 F14 I33 E34 R35 R36 G41 N42 A60 H61 L62 D220 W221 F222 T240 G241 P242 R245 G355 R356 D364 M365
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R189 R193 R270 R301 E324 Y375 D377
Catalytic site (residue number reindexed from 1) R176 R180 R257 R288 E311 Y362 D364
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5er9, PDBe:5er9, PDBj:5er9
PDBsum5er9
PubMed
UniProtA0R629

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