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Receptor Information

>4uro Chain B (length=186) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EAARKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDN
WIKVTDNGRGIPVDIQEKMGRPAVEVILTVVGSSVVNALSQDLEVYVHRN
ETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETL
QQRIRELAFLNKGIQITLRDERDEENVREDSYHYEG

Ligand ID

NOV

InChI

InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

InChIKey

YJQPYGGHQPGBLI-KGSXXDOSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O
CACTVS 3.370	CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C
ACDLabs 12.01	O=C(c1ccc(O)c(c1)C\C=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C
CACTVS 3.370	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C
OpenEye OEToolkits 1.7.0	Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O

Formula

C31 H36 N2 O11

Name

NOVOBIOCIN;
4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido]-8-methylcoumarin-7-yl 3-O-carbamoyl-5,5-di-C-methyl-alpha-l-lyxofuranoside

PDB chain

4uro Chain B Residue 2000 [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	4uro Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Resolution	2.59 Å
Binding residue (original residue number in PDB)	N54 E58 D81 R84 I86 P87 D89 Q91 I102 R144
Binding residue (residue number reindexed from 1)	N29 E33 D56 R59 I61 P62 D64 Q66 I77 R99
Annotation score	1
Binding affinity	BindingDB: IC50=41nM

Enzyme Commision number

5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).

	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

PDB	RCSB:4uro, PDBe:4uro, PDBj:4uro
PDBsum	4uro
PubMed	24992706
UniProt	P0A0K8\|GYRB_STAAU DNA gyrase subunit B (Gene Name=gyrB)

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Structure of PDB 4uro Chain B Binding Site BS01