Structure of PDB 5f3r Chain A Binding Site BS01

Receptor Information
>5f3r Chain A (length=391) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNFDLFVVGSGFFGLTIAERAATQLGKRVLVIERRPHIGGNAYSEPEPET
GIEVHKYGAHLFHTSNKRVWDYVRQFTDFTGYQHRVFAMHNGQAYQFPMG
LGLVSQFFGRYFSPDEARALIAEQASEIDTKDAKNFEEKAISLVGRPLYE
AFIKHYTAKQWQTDPKDLPASNITRLPVRYTFDNRYFNDTYEGLPVEGYT
KWLENMAADERIEVRLDTDWFDVRDDLRAANPDAPVVYTGPLDRYFDYAE
GRLGWRTLDFELEVLETGDFQGTPVMNYNDLDVPYTRIHEFRHFHPERTY
PTDKTVIMREYSRFADNDDEPYYPINTEADRAVLAAYRARAKAETASAKV
LFGGRLGTYQYLDMHMAIASALSMFDNVLAPHLSEGASLVT
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 chain5f3r Chain A Residue 501 [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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PDB5f3r Structural dynamics of UDP-galactopyranose mutase from Mycobacterium smegmatis
Resolution2.04 Å
Binding residue
(original residue number in PDB)		V22 G23 G25 F26 F27 I46 E47 R48 R49 G54 N55 Y71 A73 H74 L75 D233 W234 F235 G254 Y336 G368 R369 Y375 L376 D377 M378 A381
Binding residue
(residue number reindexed from 1)		V8 G9 G11 F12 F13 I32 E33 R34 R35 G40 N41 Y57 A59 H60 L61 D219 W220 F221 G240 Y322 G354 R355 Y361 L362 D363 M364 A367
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) R175 R179 R256 R287 E310 Y361 D363
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:5f3r, PDBe:5f3r, PDBj:5f3r
PDBsum5f3r
PubMed
UniProtA0R629

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