Structure of PDB 3i3a Chain C Binding Site BS01

Receptor Information
>3i3a Chain C (length=259) Species: 173 (Leptospira interrogans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIHPTAIIDPKAELHESVEVGPYSIIEGNVSIQEGTIIEGHVKICAGSE
IGKFNRFHQGAVIGVMPQDLGFNQQLLTKTVIGDHNIFREYSNIHKGTKE
DSPTVIGNKNYFMGNSHVGHDCILGNNNILTHGAVLAGHVTLGNFAFISG
LVAVHQFCFVGDYSMVAGLAKVVQDVPPYSTVDGNPSTVVGLNSVGMKRA
GFSPEVRNAIKHAYKVIYHSGISTRKALDELEASGNLIEQVKYIIKFFRD
SDRGVTNHR
Ligand information
Ligand IDS2N
InChIInChI=1S/C24H47N2O9PS/c1-5-6-7-8-9-10-11-12-19(27)17-21(29)37-16-15-25-20(28)13-14-26-23(31)22(30)24(2,3)18-35-36(32,33)34-4/h19,22,27,30H,5-18H2,1-4H3,(H,25,28)(H,26,31)(H,32,33)/t19-,22+/m1/s1
InChIKeyRYLXPSVPJNKBKQ-KNQAVFIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OC)O)O
CACTVS 3.341CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC
CACTVS 3.341CCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)OC
OpenEye OEToolkits 1.5.0CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC)CC(O)CCCCCCCCC
FormulaC24 H47 N2 O9 P S
NameS-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
ChEMBL
DrugBank
ZINCZINC000058638930
PDB chain3i3a Chain C Residue 260 [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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PDB3i3a Structural basis for the sugar nucleotide and acyl-chain selectivity of Leptospira interrogans LpxA.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		Q68 H117 A137 A153 H155 Q156 R253
Binding residue
(residue number reindexed from 1)		Q68 H117 A137 A153 H155 Q156 R253
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H120 D121 G138
Catalytic site (residue number reindexed from 1) H120 D121 G138
Enzyme Commision number 2.3.1.129: acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase.
Gene Ontology
Molecular Function
GO:0008780 acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0008610 lipid biosynthetic process
GO:0009245 lipid A biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3i3a, PDBe:3i3a, PDBj:3i3a
PDBsum3i3a
PubMed19456129
UniProtQ8EZA6

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