Structure of PDB 3gf4 Chain A Binding Site BS01

Receptor Information
>3gf4 Chain A (length=383) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETN
VMVHVYGPHIFHTDNETVWNYINKHAEMMPYVNRVKATVNGQVFSLPINL
HTINQFFSKTCSPDEARALIAEKGDSTIADPQTFEEQALRFIGKELYEAF
FKGYTIKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQM
IKSILNHENIKVDLQREFIVDERTHYDHVFYSGPLDAFYGYQYGRLGYRT
LDFKKFIYQGDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKE
YSRACEENDIPYYPIRQMGEMALLEKYLSLAENETNITFVGRLGTYRYLD
MDVTIAEALKTAEVYLNSLTDNQPMPVFTVSVG
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 chain3gf4 Chain A Residue 391 [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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PDB3gf4 Ligand binding and substrate discrimination by UDP-galactopyranose mutase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		V9 G10 G12 S14 D33 Q34 R35 G40 H60 I61 F219 G234 Y313 R343 Y349 L350 D351 M352 T355
Binding residue
(residue number reindexed from 1)		V8 G9 G11 S13 D32 Q33 R34 G39 H59 I60 F218 G233 Y312 R342 Y348 L349 D350 M351 T354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R174 R178 R250 R280 E301 Y349 D351
Catalytic site (residue number reindexed from 1) R173 R177 R249 R279 E300 Y348 D350
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0008767 UDP-galactopyranose mutase activity

View graph for
Molecular Function
External links
PDB RCSB:3gf4, PDBe:3gf4, PDBj:3gf4
PDBsum3gf4
PubMed19500588
UniProtQ48485|GLF1_KLEPN UDP-galactopyranose mutase (Gene Name=rfbD)

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