Structure of PDB 4mo2 Chain B Binding Site BS01

Receptor Information
>4mo2 Chain B (length=365) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDYLIVGSGLFGSIFAYEATEKGYTCLVVEQREHIGGNCYTENIKNINV
HKYGAHIFRTSDQNIWDYMNQFCEFNHFINSPIAIYKDEIYNLPFNMNTF
SKLWGIKTPNEARKIIEMQKQIIQHPPKNLEEQAISLVGTDVYEKLIKGY
TEKQWGRSCKDLPASIIRRLPVRYIYDNNYFNDPYQGIPKGGYTAIFDKM
LKKSKVILNTDFLKYKDKFKNKAKKIVFTGCIDAYYDYRYGALEYRSLKF
EHKILNLDNFQGVAVVNYTDKEIPYTRIIEHKHFEFGNTDTTVISEEYPL
EWIKGIEPYYPINDEKNQALYEKYKQLAKHESNVYFGGRLGEYRYYDMQD
VVRSALLFCKNELKN
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 chain4mo2 Chain B Residue 402 [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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PDB4mo2 Specificity of a UDP-GalNAc Pyranose-Furanose Mutase: A Potential Therapeutic Target for Campylobacter jejuni Infections.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V7 G8 G10 F12 V30 E31 Q32 G38 A55 H56 I57 R59 F212 G230 Y309 Y310 G338 R339 Y345 Y346 D347 M348
Binding residue
(residue number reindexed from 1)		V7 G8 G10 F12 V30 E31 Q32 G38 A55 H56 I57 R59 F212 G230 Y309 Y310 G338 R339 Y345 Y346 D347 M348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R169 R173 R246 R277 E297 Y345 D347
Catalytic site (residue number reindexed from 1) R169 R173 R246 R277 E297 Y345 D347
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:4mo2, PDBe:4mo2, PDBj:4mo2
PDBsum4mo2
PubMed24302429
UniProtQ0P8H5

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