Structure of PDB 3he3 Chain A Binding Site BS02

Receptor Information
>3he3 Chain A (length=366) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QESKGFDYLIVGAGFAGSVLAERLASSGQRVLIVDRRPHIGGNAYDCYDD
AGVLIHPYGPHIFHTNSKDVFEYLSRFTEWRPYQHRVLASVDGQLLPIPI
NLDTVNRLYGLNLTSFQVEEFFASVAEKVEQVRTSEDVVVSKVGRDLYNK
FFRGYTRKQWGLDPSELDASVTARVPTRTNRDNRYFADTYQAMPLHGYTR
MFQNMLSSPNIKVMLNTDYREIADFIPFQHMIYTGPVDAFFDFCYGKLPY
RSLEFRHETHDTEQLLPTGTVNYPNDYAYTRVSEFKHITGQRHHQTSVVY
EYPRAEGDPYYPVPRPENAELYKKYEALADAAQDVTFVGRLATYRYYNMD
QVVAQALATFRRLQGQ
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 chain3he3 Chain A Residue 450 [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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PDB3he3 Structural basis of substrate binding to UDP-galactopyranose mutase: crystal structures in the reduced and oxidized state complexed with UDP-galactopyranose and UDP.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V35 G36 G38 A40 D59 R60 R61 G66 N67 P84 H85 I86 D242 Y243 G363 R364 Y371 N372 M373 V376
Binding residue
(residue number reindexed from 1)		V11 G12 G14 A16 D35 R36 R37 G42 N43 P60 H61 I62 D218 Y219 G339 R340 Y347 N348 M349 V352
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R198 R202 R275 R305 E325 Y370 N372
Catalytic site (residue number reindexed from 1) R174 R178 R251 R281 E301 Y346 N348
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:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3he3, PDBe:3he3, PDBj:3he3
PDBsum3he3
PubMed19836401
UniProtQ9RYF1

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