Structure of PDB 6waa Chain H Binding Site BS04

Receptor Information
>6waa Chain H (length=656) Species: 507522 (Klebsiella pneumoniae 342) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALPGKLADCTAQDLNRTELFLVEGDSAGGSAKQARDREYQAIMPLKGKI
LNTWEVSSDEVLASQEVHDISVAIGIDPDSDDLSQLRYGKICILADADSD
GLHIATLLCALFVRHFRTLVKEGHVYVALPPLYRIYYALRFKGLGEMNPM
QLRETTLDPNTRRLVQLVISDEDEQQTTAIMDMLLAKKRSEDRRNWLQEK
GDMERLALHEFTENAYLNYSMYVIMDRALPFIGDGLKPVQRRIVYAMSEL
GLNASAKFKKSARTVGDVLGKYHPHGDSACYEAMVLMAQPFSYRYPLVDG
QGNWGAPDDPKSFAAMRYTESRLSKYAELLLSELGQGTVDWVPNFDGTLQ
EPKMLPARLPNILLNGTTGIAVGMATDIPPHNLREVAKAAITLIEQPKTT
LDELLDIVQGPDFPTEAEIITSRAEIRKIYQNGRGSVRMRAVWVITALPH
QVSGAKVLEQIAAQMRNKKLPMVSDHENPTRLMEQVMNHLFATTDLEKSY
RINLNMIGLDGRPAVKNLLEILSEWLVFRRDTVRRRLNHRLEKVLKRLHI
LEGLLVAFLNIDEVIEIIRTEDEPKPALMSRFGISETQAEAILELKLRHL
AKLEEMKIRGEQSELEKERDQLQAILASERKMNNLLKKELQADADAFGDD
RRSPLH
Ligand information
Ligand IDTNJ
InChIInChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1
InChIKeyLZLLPIGCIXMSRM-GIGQVBGESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
CACTVS 3.385Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
OpenEye OEToolkits 2.0.7Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN
OpenEye OEToolkits 2.0.7Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN
ACDLabs 12.01c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
FormulaC19 H22 F2 N4 O
Name7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain6waa Chain N Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6waa Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K442 E461 S1080
Binding residue
(residue number reindexed from 1)		K47 E66 S278
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6waa, PDBe:6waa, PDBj:6waa
PDBsum6waa
PubMed32634310
UniProtB5XU60

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