Structure of PDB 9j8e Chain A Binding Site BS01

Receptor Information

>9j8e Chain A (length=294) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MMNFTLLTYLADCQPKVRSELSKNLEEDIQQLREIGLDILVDGQDYRLVP
MLPLLNPQQISTALFPYSIHYQPIISSTNEWILQNILSLKKGDLCVAEYQ
TAGRGRRGRQWLSPFAGQIMFSFYWAFDPKKSIEGLSLVIGLAIAEVLNV
QVKWPNDILFDERKLGGILVEIANHKNGMLNLVIGIGINVSLSSQPYAEV
CEIDPDVERQTLLPKLIQHLYTRLNIFEQNGIDEEFQQAWQSYNAFSNSE
INVLTEQGVISGIEQGIDERGYLKVLCGNKIQMFNGGEVSLRKK

Ligand information

Ligand ID

BT5

InChI

InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1

InChIKey

UTQCSTJVMLODHM-RHCAYAJFSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
OpenEye OEToolkits 1.7.5	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.5	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O)N

Formula

C20 H28 N7 O9 P S

Name

BIOTINYL-5-AMP

PDB chain

9j8e Chain A Residue 401 [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	9j8e Structural insights into BirA from Haemophilus influenzae, a bifunctional protein as a biotin protein ligase and a transcriptional repressor.
Resolution	2.65 Å
Binding residue (original residue number in PDB)	S80 T81 N82 Q103 R107 R109 R112 W114 L115 K167 G170 I171 L172 G188 I189 G190 N192
Binding residue (residue number reindexed from 1)	S77 T78 N79 Q100 R104 R106 R109 W111 L112 K164 G167 I168 L169 G185 I186 G187 N189
Annotation score	2

External links

PDB	RCSB:9j8e, PDBe:9j8e, PDBj:9j8e
PDBsum	9j8e
PubMed	39213703
UniProt	P46363\|BIRA_HAEIN Bifunctional ligase/repressor BirA (Gene Name=birA)

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