Structure of PDB 7ss7 Chain A Binding Site BS03

Receptor Information
>7ss7 Chain A (length=234) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLFIADLHLQTEEPAITAGFLRFLQGEARQADALYILGDLFEAWIGDDD
PNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEE
RLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHR
IAARMRIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRV
VLGAWHSEGSMVKVTPDDVELIHFPFLEENLYFQ
Ligand information
Ligand IDBN8
InChIInChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35)
InChIKeyGMLRUFCQNBOXDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)CCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)NCCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(NC(=O)NCCCCCC(=O)NO)cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F
FormulaC24 H29 Cl F3 N5 O5 S
Name6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide
ChEMBL
DrugBank
ZINC
PDB chain7ss7 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ss7 Development of LpxH Inhibitors Chelating the Active Site Dimanganese Metal Cluster of LpxH.
Resolution1.73 Å
Binding residue
(original residue number in PDB)
H10 D41 A45 W46 N79 R80 F82 Q138 F141 M156 H195 H197
Binding residue
(residue number reindexed from 1)
H9 D40 A44 W45 N78 R79 F81 Q137 F140 M155 H181 H183
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.54: UDP-2,3-diacylglucosamine diphosphatase.
Gene Ontology
Molecular Function
GO:0008758 UDP-2,3-diacylglucosamine hydrolase activity
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0019897 extrinsic component of plasma membrane

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:7ss7, PDBe:7ss7, PDBj:7ss7
PDBsum7ss7
PubMed37014664
UniProtA6T5R0|LPXH_KLEP7 UDP-2,3-diacylglucosamine hydrolase (Gene Name=lpxH)

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