Structure of PDB 5kvs Chain B Binding Site BS03

Receptor Information

>5kvs Chain B (length=354) Species: 630 (Yersinia enterocolitica)

SPKQRVLIVGAKFGEMYLNAFMQPPEGLELVGLLAQGSARSRELAHAFGI
PLYTSPEQITGMPDIACIVVRSTVAGGAGTQLARHFLARGVHVIQEHPLH
PDDISSLQTLAQEQGCCYWINTFYPHTRAGRTWLRDAQQLRRCLAKTPPV
VHATTSRQLLYSTLDLLLLALGVDTAAVECDVVGSFSDFHCLRLFWPEGE
ACLLLQRYLDPDDPDMHSLIMHRLLLGWPEGHLSLEASYGPVIWSSSLFV
ADHQENAHSLYRRPEILRDPPGLTRSAAPLSWRDCCETVGPEGVSWLLHQ
LRSHLAGEHPPVACQNVHQIALSRLWQQILRKTGNAEIRRLTPPHHDRLA
GFYN

Ligand information

• Ligand ID: 6XR
• InChI: InChI=1S/C13H10N2O3S2/c16-10-4-2-1-3-7(10)11-14-8(5-19-11)12-15-9(6-20-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m0/s1
• InChIKey: XVWLTTDUJXRGEJ-VIFPVBQESA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: c1ccc(c(c1)c2nc(cs2)C3=NC(CS3)C(=O)O)O
  CACTVS 3.385: OC(=O)[C@@H]1CSC(=N1)c2csc(n2)c3ccccc3O
  OpenEye OEToolkits 2.0.5: c1ccc(c(c1)c2nc(cs2)C3=N[C@@H](CS3)C(=O)O)O
  CACTVS 3.385: OC(=O)[CH]1CSC(=N1)c2csc(n2)c3ccccc3O
• Formula: C13 H10 N2 O3 S2
• Name: (4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• ZINC: ZINC000036422191
• PDB chain: 5kvs Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kvs Holo Structure and Steady State Kinetics of the Thiazolinyl Imine Reductases for Siderophore Biosynthesis.
• Resolution: 1.28 Å
• Binding residue (original residue number in PDB): K16 F17 M20 Y128 L163 M220
• Binding residue (residue number reindexed from 1): K12 F13 M16 Y124 L159 M216
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:5kvs, PDBe:5kvs, PDBj:5kvs
• PDBsum: 5kvs
• PubMed: 27601130
• UniProt: O54512