Structure of PDB 6m1s Chain B Binding Site BS01

Receptor Information
>6m1s Chain B (length=197) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIH
TDESITVRDNGRGIPVDIHKEVSAAEVIMTVLHNTYKVSGGLHGVGVSVV
NALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSP
ETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGL
Ligand information
Ligand IDEZ9
InChIInChI=1S/C26H23F4N7O3/c1-4-31-17-8-14(27)7-15-19-21(37-6-5-18(36-37)26(28,29)30)16(11-32-22(19)35-20(15)17)13-9-33-24(34-10-13)40-12-25(2,3)23(38)39/h5-11,31H,4,12H2,1-3H3,(H,32,35)(H,38,39)
InChIKeyKAPAQIUVYZBYAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23
OpenEye OEToolkits 2.0.7CCNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C)(C)C(=O)O)n5ccc(n5)C(F)(F)F)F
FormulaC26 H23 F4 N7 O3
Name3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
ChEMBLCHEMBL4792220
DrugBank
ZINC
PDB chain6m1s Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m1s Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
Resolution2.254 Å
Binding residue
(original residue number in PDB)		N48 S49 E52 V73 D75 R78 I80 P81 I96 T167
Binding residue
(residue number reindexed from 1)		N32 S33 E36 V57 D59 R62 I64 P65 I78 T142
Annotation score1
Binding affinityMOAD: Ki<1nM
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:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:6m1s, PDBe:6m1s, PDBj:6m1s
PDBsum6m1s
PubMed32787097
UniProtQ9I7C2|GYRB_PSEAE DNA gyrase subunit B (Gene Name=gyrB)

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