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Receptor Information

>1ss9 Chain A (length=280) Species: 487 (Neisseria meningitidis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MDIVFAADDNYAAYLCVAAKSVEAAHPDTEIRFHVLDAGISEANRAAVAA
NLRGGGGNIRFIDVNPEDFAGFPLNIRHISITTYARLKLGEYIADCDKVL
YLDIDVLVRDSLTPLWDTDLGDNWLGACIDLFVERQEGYKQKIGMADGEY
YFNAGVLLINLKKWRRHDIFKMSCEWVEQYKDVMQYQDEDILNGLFKGGV
CYANSRFNFMPTNYAFMANASRHTDPLYRDRTNTVMPVAVSHYCGPAKPW
HRDCTAWGAERFTELAGSLTTVPEEWRGKL

Ligand ID

UPF

InChI

InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1

InChIKey

NGTCPFGWXMBZEP-KBQKSTHMSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)[C@@H](O)[C@H]1O
ACDLabs 10.04	O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)F)O)O
CACTVS 3.341	OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O

Formula

C15 H23 F N2 O16 P2

Name

URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE;
URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANOSYL-MONOPHOSPHATE ESTER

PDB chain

1ss9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ss9 Intermediate trapping on a mutant retaining alpha-galactosyltransferase identifies an unexpected aspartate residue.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	A6 D8 Y11 H78 I79 S80 T83 D103 D105 N153 G155 Q187 E189 H244 G247 K250
Binding residue (residue number reindexed from 1)	A6 D8 Y11 H78 I79 S80 T83 D103 D105 N153 G155 Q187 E189 H242 G245 K248
Annotation score	1

Catalytic site (original residue number in PDB)	H78 D103 D105 D130 D188 E189 H244 K250
Catalytic site (residue number reindexed from 1)	H78 D103 D105 D130 D188 E189 H242 K248
Enzyme Commision number	2.4.1.44: lipopolysaccharide 3-alpha-galactosyltransferase.

	Molecular Function
GO:0016740	transferase activity
GO:0016757	glycosyltransferase activity
GO:0046872	metal ion binding

PDB	RCSB:1ss9, PDBe:1ss9, PDBj:1ss9
PDBsum	1ss9
PubMed	15075344
UniProt	Q93EK7

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Structure of PDB 1ss9 Chain A Binding Site BS02