Structure of PDB 7lhz Chain A Binding Site BS05

Receptor Information

>7lhz Chain A (length=706) Species: 507522 (Klebsiella pneumoniae 342)

KLADCTAQDLNRTELFLVEGDSAGGSAKQARDREYQAIMPLKGKILNTWE
VSSDEVLASQEVHDISVAIGIDPDSDDLSQLRYGKICILADADSDGLHIA
TLLCALFVRHFRTLVKEGHVYVALPPLYRIDLGKEVYYALTEEEKTGVLE
QLKRKKGKPNVQRFKGLGEMNPMQLRETTLDPNTRRLVQLVISDEDEQQT
TAIMDMLLAKKRSEDRRNWLQEKGDMADERLALHEFTENAYLNYSMYVIM
DRALPFIGDGLKPVQRRIVYAMSELGLNASAKFKKSARTVGDVLGKYHPH
GDSACYEAMVLMAQPFSYRYPLVDGQGNWGAPDDPKSFAAMRYTESRLSK
YAELLLSELGQGTVDWVPNFDGTLQEPKMLPARLPNILLNGTTGIAVGMA
TDIPPHNLREVAKAAITLIEQPKTTLDELLDIVQGPDFPTEAEIITSRAE
IRKIYQNGRGSVRMRAVWSKEDGAVVITALPHQVSGAKVLEQIAAQMRNK
KLPMVDDLRDESDHENPTRLVIVPRSNRVDMEQVMNHLFATTDLEKSYRI
NLNMIGLDGRPAVKNLLEILSEWLVFRRDTVRRRLNHRLEKVLKRLHILE
GLLVAFLNIDEVIEIIRTEDEPKPALMSRFGISETQAEAILELKLRHLAK
LEEMKIRGEQSELEKERDQLQAILASERKMNNLLKKELQADADAFGDDRR
SPLHER

Ligand information

• Ligand ID: Y21
• InChI: InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1
• InChIKey: KUJKUYSIFHKKCZ-CMPLNLGQSA-N
• SMILES:
  CACTVS 3.385: C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
  OpenEye OEToolkits 2.0.7: C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O
  OpenEye OEToolkits 2.0.7: CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O
  ACDLabs 12.01: c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
  CACTVS 3.385: C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
• Formula: C20 H22 F N3 O4
• Name: (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
• ChEMBL: CHEMBL4856594
• PDB chain: 7lhz Chain G Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7lhz Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): K442 G443 E461
• Binding residue (residue number reindexed from 1): K42 G43 E61
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
• GO:0005524 ATP binding

Biological Process

• GO:0006259 DNA metabolic process
• GO:0006265 DNA topological change

Cellular Component

• GO:0005694 chromosome

External links

• PDB: RCSB:7lhz, PDBe:7lhz, PDBj:7lhz
• PDBsum: 7lhz
• PubMed: 33929852
• UniProt: B5XU53;
  B5XU60