Structure of PDB 6waa Chain D Binding Site BS03 |
| >6waa Chain D (length=637) Species: 507522 (Klebsiella pneumoniae 342)
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LPGKLADCTAQDLNRTELFLVEGDSAGGSAKQARDREYQAIMPLKGKILN
TWEVSSDEVLASQEVHDISVAIGIDPDSDYGKICILADADSDGLHIATLL
CALFVRHFRTLVKEGHVYVALPPLYALTEEEKTGVRFKGLGEMNPMQLRE
TTLDPNTRRLVQLISDEDEQQTTAIMDMLLAKKRSEDRRNWLQEKGRLAL
HEFTENAYLNYSMYVIMDRALPFIGDGLKPVQRRIVYAMSELGLNASAKF
KKSARTVGDVLGKYHPHGDSACYEAMVLMAQPFSYRYPLVDGQGNWGAPD
DPKSFAAMRYTESRLSKYAELLLSELGQGTVDWVPNFDGTLQEPKMLPAR
LPNILLNGTTGIAVGMATDIPPHNLREVAKAAITLIEQPKTTLDELLDIV
QGPDFPTEAEIITSRAEIRKIYQNGRGSVRMRAVALPHQVSGAKVLEQIA
AQMRNKKLPMVDDMEQVMNHLFATTDLEKSYRINLNMIGLDGRPAVKNLL
EILSEWLVFRRDTVRRRLNHRLEKVLKRLHILEGLLVAFLNIDEVIEIIR
TEDEPKPALMSRFGISETQAEAILELKLRHLAKLEEMKIRGEQSELEKER
DQLQAILASERKMNNLLKKELQADADAFGDDRRSPLH |
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| Ligand ID | TNJ |
| InChI | InChI=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 |
| InChIKey | LZLLPIGCIXMSRM-GIGQVBGESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN | | CACTVS 3.385 | Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN | | OpenEye OEToolkits 2.0.7 | Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN | | OpenEye OEToolkits 2.0.7 | Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN | | ACDLabs 12.01 | c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F |
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| Formula | C19 H22 F2 N4 O |
| Name | 7-[(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 |
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| PDB chain | 6waa Chain J Residue 102
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| Enzyme Commision number |
5.6.2.2: DNA topoisomerase (ATP-hydrolyzing). |
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