Structure of PDB 3int Chain B Binding Site BS01

Receptor Information
>3int Chain B (length=374) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETN
VMVHVYGPHIFHTDNETVWNYINKHAEMMPYVNRVKATVNGQVFSLPINL
HTINQFFSKTCSPDEARALIAEKGDEEQALRFIGKELYEAFFKGYTIKQW
GMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSILNHEN
IKVDLQREFIVDERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKKFIYQ
GDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRACEEND
IPYYPIRQMGEMALLEKYLSLAENETNITFVGRLGTYRYLDMDVTIAEAL
KTAEVYLNSLTDNQPMPVFTVSVG
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain3int Chain B 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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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)		V9 G10 G12 S14 D33 Q34 R35 G40 P59 H60 I61 F219 G234 Y314 R343 Y349 L350 D351 M352 T355
Binding residue
(residue number reindexed from 1)		V8 G9 G11 S13 D32 Q33 R34 G39 P58 H59 I60 F209 G224 Y304 R333 Y339 L340 D341 M342 T345
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) R164 R168 R240 R270 E291 Y339 D341
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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