Structure of PDB 3int Chain A Binding Site BS02

Receptor Information
>3int 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 IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain3int Chain A Residue 392 [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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PDB3int X-ray crystallography reveals a reduced substrate complex of UDP-galactopyranose mutase poised for covalent catalysis by flavin .
Resolution2.51 Å
Binding residue
(original residue number in PDB)		F152 Y155 T156 W160 Y185 N270
Binding residue
(residue number reindexed from 1)		F151 Y154 T155 W159 Y184 N269
Annotation score2
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:3int, PDBe:3int, PDBj:3int
PDBsum3int
PubMed19719175
UniProtQ48485|GLF1_KLEPN UDP-galactopyranose mutase (Gene Name=rfbD)

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