Structure of PDB 7e1s Chain A Binding Site BS03

Receptor Information
>7e1s Chain A (length=366) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMVSTLKPLKIGKHTIKFPIFQGGMGVGISWDELAGNVAKEGALGVIS
AVGTGYYKNMRFVERIVAKKPFEALNFYSKKALNEIFANARKICGNNPLG
ANILYAINDYGRVLRDSCEAGANIIITGAGLPTNMPEFAKDFSDVALIPI
ISSAKALKILCKRWSDRYKRIPDAFIVEGPLSGGHQGFKYEDCFKEEFRL
ENLVPKVVEASKEWGNIPIIAAGGIWDRKDIDTMLSLGASGVQMATRFLG
TKECDAKVYADLLPTLKKEDILLIKSPVGYPARAINTGVIKRIEEGNAPK
IACVSNCVAPCNRGEEAKKVGYCIADGLGRSYLGNREEGLYFTGANGYRV
DKIISVHELIKELTEG
Ligand information
Ligand ID66S
InChIInChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1
InChIKeyJIQRMRIKUIPMRV-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O
CACTVS 3.385CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.4CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
FormulaC19 H37 N2 O8 P S
NameS-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
ChEMBL
DrugBank
ZINCZINC000140535947
PDB chain7e1s Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7e1s Helicobacter pylori FabX contains a [4Fe-4S] cluster essential for unsaturated fatty acid synthesis.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		L101 A126 G127 I147 I148 S149 E175 H182 G184 Y277 L325
Binding residue
(residue number reindexed from 1)		L104 A129 G130 I150 I151 S152 E178 H185 G187 Y280 L328
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0018580 nitronate monooxygenase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:7e1s, PDBe:7e1s, PDBj:7e1s
PDBsum7e1s
PubMed34836944
UniProtB5Z7D6

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