Structure of PDB 4mly Chain A Binding Site BS01

Receptor Information
>4mly Chain A (length=196) Species: 584 (Proteus mirabilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIEDIVELPIKGVRAVQSDGQIMFLSENGRFVISGQIYDLWSKKPLNTM
SQMRDVAERIHFKSMGMDVDTLNTVSMGRGDKEVVVFVDPRCAVCHQLMG
DAKSLVDDYTFKFIVIPALGAESNRLAKNLYCAKDKTHALDALMNNTLGS
LPSGQYDQTLLTAHFIGIEGVPFVVAPDGRVSKGRPKNLKSWLESA
Ligand information
Ligand IDBU2
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKeyPUPZLCDOIYMWBV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCCC(O)C
OpenEye OEToolkits 1.5.0C[C@@H](CCO)O
CACTVS 3.341C[CH](O)CCO
CACTVS 3.341C[C@H](O)CCO
OpenEye OEToolkits 1.5.0CC(CCO)O
FormulaC4 H10 O2
Name1,3-BUTANEDIOL
ChEMBLCHEMBL1231501
DrugBankDB02202
ZINCZINC000001867144
PDB chain4mly Chain C Residue 301 [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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PDB4mly The Multidrug Resistance IncA/C Transferable Plasmid Encodes a Novel Domain-swapped Dimeric Protein-disulfide Isomerase.
Resolution2.207 Å
Binding residue
(original residue number in PDB)		R26 E39
Binding residue
(residue number reindexed from 1)		R15 E28
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D100 C103 C106 A129
Catalytic site (residue number reindexed from 1) D89 C92 C95 A118
Enzyme Commision number 5.3.4.1: protein disulfide-isomerase.
Gene Ontology
Cellular Component
GO:0042597 periplasmic space

View graph for
Cellular Component
External links
PDB RCSB:4mly, PDBe:4mly, PDBj:4mly
PDBsum4mly
PubMed24311786
UniProtD0FZX2

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