Structure of PDB 7uf3 Chain A Binding Site BS01

Receptor Information
>7uf3 Chain A (length=216) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESL
TTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNSANQTAFTVSIE
AKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLAR
RGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVL
TIEDMVQYRIQFDLKL
Ligand information
Ligand IDN3U
InChIInChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1
InChIKeyFNZLKVNUWIIPSJ-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C(C(C(=O)CO)O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7C([C@@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O
CACTVS 3.385OCC(=O)[C@H](O)[C@@H](O)CO[P](O)(O)=O
CACTVS 3.385OCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCC(O)C(O)C(=O)CO
FormulaC5 H11 O8 P
NameL-xylulose-5-phosphate
ChEMBL
DrugBankDB01923
ZINCZINC000001529626
PDB chain7uf3 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uf3 Evidence for the Chemical Mechanism of RibB (3,4-Dihydroxy-2-butanone 4-phosphate Synthase) of Riboflavin Biosynthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R38 E39 D43 T94 L141 R151 G153 H154 T155 L173 E175
Binding residue
(residue number reindexed from 1)		R37 E38 D42 T93 L140 R150 G152 H153 T154 L172 E174
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.99.12: 3,4-dihydroxy-2-butanone-4-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008686 3,4-dihydroxy-2-butanone-4-phosphate synthase activity
GO:0016829 lyase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7uf3, PDBe:7uf3, PDBj:7uf3
PDBsum7uf3
PubMed35802469
UniProtQ9KKP2|RIBB_VIBCH 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=ribB)

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