Structure of PDB 5u21 Chain D Binding Site BS02

Receptor Information
>5u21 Chain D (length=361) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMFFLNLKQINDRFNTEFITKFKEILESGWYILGKQCEKFENNFAKYCGV
KHCIGVANGLDALRLIIKAYDFKENDEIIVPANTYIASILAITDNKCKPI
LIEPDINTYNINPDLIEEKITKKTKAIMVVHLYGQVCDMEKIQLLANKYN
LKIIEDCAQAHGAIYKDKRVGNLGDAAGFSFYPGANLGALGDAGCICTND
DNFASKIRALANYGSHKKYENLYTGLNSRLDEIQAAFLDIKLKYLDEDNN
KRKNIANFYLQNIKNENIILPSNKFDHVWHLFVVKTKLRDELQHYLNNHD
IQTIIHYPIPPHKQKCYKDLNHLKLPITENIHQEVLSLPISPTMKENDFK
KVADILNKWKV
Ligand information
Ligand IDTQP
InChIInChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20-,21-,23-/m1/s1
InChIKeyUJDWKFAFGYHSFM-HMSDFHDVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)O)O
CACTVS 3.341C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O)O
CACTVS 3.341C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]1O
ACDLabs 10.04O=P(OC2OC(C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)CC4O
FormulaC24 H35 N4 O19 P3
Name(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000098209462
PDB chain5u21 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u21 Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L4 L6 N57 G58 L59 Y84 A86 D155 A157 Q158 S179 Y181 I303 H305 Y306
Binding residue
(residue number reindexed from 1)		L5 L7 N58 G59 L60 Y85 A87 D156 A158 Q159 S180 Y182 I304 H306 Y307
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y84 D155 Q158 Y181 A184 Y218 R228
Catalytic site (residue number reindexed from 1) Y85 D156 Q159 Y182 A185 Y219 R229
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5u21, PDBe:5u21, PDBj:5u21
PDBsum5u21
PubMed28028852
UniProtQ9ALS9

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