Structure of PDB 6h3f Chain A Binding Site BS02

Receptor Information
>6h3f Chain A (length=428) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLLMIGTGPVAIQLANICYLKSDYEIDMVGRASTSEKSKRLYQAYKKEK
QFEVKIQNEAHQHLEGKFEINRLYKDVKNVKGEYETVVMACTADAYYDTL
QQLSLETLQSVKHVILISPTFGSQMIVEQFMSKFSQDIEVISFSTYLGDT
RIVDKEAPNHVLTTGVKKKLYMGSTHSNSTMCQRISALAEQLKIQLEVVE
SPLHAETRNSSLYVHPPLFMNDFSLKAIFEGTDVPVYVYKLFPEGPITMT
LIREMRLMWKEMMAILQAFRVPSVNLLQFMVKENYPVRPETLDEGDIEHF
EILPDILQEYLLYVRYTAILIDPFSQPDENGHYFDFSAVPFKQVYKNEQD
VVQIPRMPSEDYYRTAMIQHIGKMLGIKTPMIDQFLTRYEASCQAYKDMH
QDQQLSSQFNTNLFEGDKALVTKFLEIN
Ligand information
Ligand ID8UX
InChIInChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1
InChIKeyWLNNYKMTYVPSDL-UJNFCWOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=O)O
CACTVS 3.385C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.385C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
FormulaC13 H20 N4 O6
Name(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid;
staphylopine
ChEMBL
DrugBank
ZINC
PDB chain6h3f Chain A Residue 601 [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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PDB6h3f Control by Metals of Staphylopine Dehydrogenase Activity during Metallophore Biosynthesis.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Y245 Y291
Binding residue
(residue number reindexed from 1)		Y239 Y285
Annotation score5
Enzymatic activity
Enzyme Commision number 1.5.1.52: staphylopine dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6h3f, PDBe:6h3f, PDBj:6h3f
PDBsum6h3f
PubMed30901200
UniProtA0A0H3JT80|ODH_STAAM Staphylopine synthase (Gene Name=cntM)

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