Structure of PDB 5z9q Chain A Binding Site BS01

Receptor Information

>5z9q Chain A (length=178) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDKEIIVTIHADNSVSVQ
DDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELVIQREGKI
HRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKR
LRELSFLNSGVSIRLRDKRDGKEDHFHY

Ligand information

Ligand ID

HX4

InChI

InChI=1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)

InChIKey

PWSZRRFDVPMZGM-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc(n[nH]2)N
CACTVS 3.385	Nc1cc([nH]n1)c2ccccc2
ACDLabs 12.01	c2cccc(c1nnc(N)c1)c2

Formula

C9 H9 N3

Name

5-phenyl-1H-pyrazol-3-amine

PDB chain

5z9q Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5z9q Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes
Resolution	1.8 Å
Binding residue (original residue number in PDB)	N46 A47 V71 D73 I78 I94 V120 T165
Binding residue (residue number reindexed from 1)	N31 A32 V49 D51 I56 I72 V80 T125
Annotation score	1

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:5z9q, PDBe:5z9q, PDBj:5z9q
PDBsum	5z9q
PubMed	30429968
UniProt	P0AES6\|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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