Structure of PDB 4im7 Chain A Binding Site BS01

Receptor Information
>4im7 Chain A (length=483) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLLSAKATLPVYDRNNLAPRIVHLGFGAFHRAHQGVYADILATEHFSDWG
YYEVNLIGGEQQIADLQQQDNLYTVAEMSADAWTARVVGVVKKALHVQID
GLETVLAAMCEPQIAIVSLTITEKGYFHSPATGQLMLDHPMVVADVQNPH
QPKTATGVIVEALARRKAAGLPAFTVMSCDNMPENGHVMRDVVTSYAQAI
DVKLAQWIEDNVTFPSTMVDRIVPAVTEDTLAKIEQLTGVRDAAGVACEP
FRQWVIEDNFVAGRPEWEKAGAELVSDVLPYEEMKLRMLNGSHSFLAYLG
YLAGYQHINDCMEDEHYRHAAYTLMLQEQAPTLKVQGVDLQDYANRLIER
YSNPALRHRTWQIAMDGSQKLPQRMLDSVRWHLAHDSKFDLLALGVAGWM
RYVGGVDEQGNPIEISDPLLPVIQKAVQSSAEGTARVQSLLAIKAIFGDD
LPGNSLFTTKVTEAYLSLLAHGAKATVAKYSVK
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 chain4im7 Chain A Residue 501 [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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PDB4im7 Crystal structure of fructuronate reductase (ydfI) from E. coli CFT073 (EFI TARGET EFI-506389) complexed with NADH and D-mannonate
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D224 K289 N294 H297 K374 R378
Binding residue
(residue number reindexed from 1)		D220 K285 N290 H293 K370 R374
Annotation score1
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0019594 mannitol metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4im7, PDBe:4im7, PDBj:4im7
PDBsum4im7
PubMed
UniProtA0A0H2V7F2

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