Structure of PDB 4p77 Chain A Binding Site BS01

Receptor Information
>4p77 Chain A (length=214) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESL
TTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNNQTAFTVSIEAK
HGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRG
HTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTI
EDMVQYRIQFDLKL
Ligand information
Ligand ID5RP
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+/m1/s1
InChIKeyFNZLKVNUWIIPSJ-UHNVWZDZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)CO)O)O)OP(=O)(O)O
CACTVS 3.341OCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(=O)CO
OpenEye OEToolkits 1.5.0C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O
FormulaC5 H11 O8 P
NameRIBULOSE-5-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000001532567
PDB chain4p77 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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PDB4p77 Structural Basis for Competitive Inhibition of 3,4-Dihydroxy-2-butanone-4-phosphate Synthase from Vibrio cholerae.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		R38 E39 C68 F96 R151 G153 H154 T155 E175
Binding residue
(residue number reindexed from 1)		R37 E38 C67 F93 R148 G150 H151 T152 E172
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E39 D43 C68 N92 F96 E101 H137 H154 E175
Catalytic site (residue number reindexed from 1) E38 D42 C67 N89 F93 E98 H134 H151 E172
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:4p77, PDBe:4p77, PDBj:4p77
PDBsum4p77
PubMed25792735
UniProtQ9KKP2|RIBB_VIBCH 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=ribB)

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