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Structure of PDB 6m1j Chain B Binding Site BS01

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 A Residue 305 [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)		F197 Y219 G221
Binding residue
(residue number reindexed from 1)		F163 Y185 G187
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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