Structure of PDB 4p6c Chain A Binding Site BS01

Receptor Information
>4p6c Chain A (length=217) 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]
MNQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVES
LTTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNSANQTAFTVSI
EAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLA
RRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPV
LTIEDMVQYRIQFDLKL
Ligand information
Ligand IDRES
InChIInChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
InChIKeyJJQQOJRGUHNREK-PWNYCUMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.341ONC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)NO)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(=O)NO
OpenEye OEToolkits 1.5.0C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O
FormulaC4 H10 N O8 P
Name4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
ChEMBLCHEMBL116018
DrugBankDB04496
ZINC
PDB chain4p6c Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p6c Structural Basis for Competitive Inhibition of 3,4-Dihydroxy-2-butanone-4-phosphate Synthase from Vibrio cholerae.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		R38 E39 C68 T94 F96 R151 G153 H154 T155 E175
Binding residue
(residue number reindexed from 1)		R38 E39 C68 T94 F96 R151 G153 H154 T155 E175
Annotation score2
Binding affinityMOAD: Ki=100uM
PDBbind-CN: -logKd/Ki=4.00,Ki=100uM
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) E39 D43 C68 N92 F96 E101 H137 H154 E175
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:4p6c, PDBe:4p6c, PDBj:4p6c
PDBsum4p6c
PubMed25792735
UniProtQ9KKP2|RIBB_VIBCH 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=ribB)

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