Structure of PDB 4ihf Chain B Binding Site BS03

Receptor Information
>4ihf Chain B (length=336) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHL
GLCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIA
PSAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAG
SRLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRV
IIGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAANVVIGDNTAVAG
GVIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVY
SSGIPLQPNKVWRKTAALVMNIDDMSKRLKSLERKV
Ligand information
Ligand ID1F7
InChIInChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m1/s1
InChIKeyJYSKQPQRUCZFIQ-NFBKMPQASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.370CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.370CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
FormulaC25 H49 N2 O9 P S
NameS-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
ChEMBL
DrugBank
ZINCZINC000098207963
PDB chain4ihf Chain L 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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PDB4ihf Chasing acyl carrier protein through a catalytic cycle of lipid A production.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N310 R314
Binding residue
(residue number reindexed from 1)		N309 R313
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A239 N240 G257
Catalytic site (residue number reindexed from 1) A238 N239 G256
Enzyme Commision number 2.3.1.191: UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016410 N-acyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042802 identical protein binding
GO:0103118 UDP-3-O-(R-3-hydroxymyristoyl)-glucosamine N-acyltransferase activity
Biological Process
GO:0009245 lipid A biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ihf, PDBe:4ihf, PDBj:4ihf
PDBsum4ihf
PubMed24196711
UniProtP21645|LPXD_ECOLI UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase (Gene Name=lpxD)

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