Structure of PDB 4eay Chain B Binding Site BS01

Receptor Information
>4eay Chain B (length=395) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKR
KAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIR
TVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEA
DYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAEEGYTLDQFRKHLE
LYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIV
STIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTH
LRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPM
RPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFS
Ligand information
Ligand IDCS2
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
InChIKeyRGHNJXZEOKUKBD-MBMOQRBOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(C(C(=O)O)O)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O
ACDLabs 10.04O=C(O)C(O)C(O)C(O)C(O)CO
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
FormulaC6 H12 O7
NameD-MANNONIC ACID;
D-MANNONATE
ChEMBL
DrugBank
ZINCZINC000002040884
PDB chain4eay Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4eay Structural insights into decreased enzymatic activity induced by an insert sequence in mannonate dehydratase from Gram negative bacterium.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R6 E63 D109 W110 H233 D236 H298 R300 D351 H352 Y368
Binding residue
(residue number reindexed from 1)		R8 E65 D111 W112 H235 D238 H300 R302 D353 H354 Y370
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H233 C271 H298 D351 H352 Y368
Catalytic site (residue number reindexed from 1) H235 C273 H300 D353 H354 Y370
Enzyme Commision number 4.2.1.8: mannonate dehydratase.
Gene Ontology
Molecular Function
GO:0008198 ferrous iron binding
GO:0008927 mannonate dehydratase activity
GO:0016829 lyase activity
GO:0030145 manganese ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006064 glucuronate catabolic process
GO:0006974 DNA damage response
GO:0042840 D-glucuronate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4eay, PDBe:4eay, PDBj:4eay
PDBsum4eay
PubMed22796868
UniProtP24215|UXUA_ECOLI Mannonate dehydratase (Gene Name=uxuA)

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