Structure of PDB 3i3a Chain B Binding Site BS01
Receptor Information
>3i3a Chain B (length=259) Species:
173
(Leptospira interrogans) [
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MKIHPTAIIDPKAELHESVEVGPYSIIEGNVSIQEGTIIEGHVKICAGSE
IGKFNRFHQGAVIGVMPQDLGFNQQLLTKTVIGDHNIFREYSNIHKGTKE
DSPTVIGNKNYFMGNSHVGHDCILGNNNILTHGAVLAGHVTLGNFAFISG
LVAVHQFCFVGDYSMVAGLAKVVQDVPPYSTVDGNPSTVVGLNSVGMKRA
GFSPEVRNAIKHAYKVIYHSGISTRKALDELEASGNLIEQVKYIIKFFRD
SDRGVTNHR
Ligand information
Ligand ID
S2N
InChI
InChI=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
InChIKey
RYLXPSVPJNKBKQ-KNQAVFIVSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OC)O)O
CACTVS 3.341
CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC
CACTVS 3.341
CCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)OC
OpenEye OEToolkits 1.5.0
CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O
ACDLabs 10.04
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC)CC(O)CCCCCCCCC
Formula
C24 H47 N2 O9 P S
Name
S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
ChEMBL
DrugBank
ZINC
ZINC000058638930
PDB chain
3i3a Chain B Residue 260 [
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Receptor-Ligand Complex Structure
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PDB
3i3a
Structural basis for the sugar nucleotide and acyl-chain selectivity of Leptospira interrogans LpxA.
Resolution
2.12 Å
Binding residue
(original residue number in PDB)
Q68 H117 V135 A137 A153 H155 Q156 R253
Binding residue
(residue number reindexed from 1)
Q68 H117 V135 A137 A153 H155 Q156 R253
Annotation score
1
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
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Biological Process
External links
PDB
RCSB:3i3a
,
PDBe:3i3a
,
PDBj:3i3a
PDBsum
3i3a
PubMed
19456129
UniProt
Q8EZA6
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