Structure of PDB 6m1j Chain B Binding Site BS02

Receptor Information
>6m1j Chain B (length=187) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIH
TDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLGVGVSVVNALSHELRL
TIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFS
WDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEG
Ligand information
Ligand IDEZ6
InChIInChI=1S/C24H17F4N7O2/c1-29-15-7-12(25)6-13-17-19(35-5-2-16(34-35)24(26,27)28)14(10-30-20(17)33-18(13)15)11-8-31-21(32-9-11)23(3-4-23)22(36)37/h2,5-10,29H,3-4H2,1H3,(H,30,33)(H,36,37)
InChIKeyANAKZQGZECWBHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5(CC5)C(=O)O)n6ccc(n6)C(F)(F)F)F
CACTVS 3.385CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23
FormulaC24 H17 F4 N7 O2
Name1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
ChEMBLCHEMBL4757807
DrugBank
ZINC
PDB chain6m1j Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m1j Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
Resolution1.701 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 I80 T133
Annotation score1
Binding affinityMOAD: Ki=2nM
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:6m1j, PDBe:6m1j, PDBj:6m1j
PDBsum6m1j
PubMed32787097
UniProtQ9I7C2|GYRB_PSEAE DNA gyrase subunit B (Gene Name=gyrB)

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