Structure of PDB 8gpw Chain A Binding Site BS01

Receptor Information
>8gpw Chain A (length=399) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRGMITDRSGRPLAVSVPSRRYYPSGEVTAHLIGFTNVDSQGIEGVEKSF
DKWLTGAAHNLALSIDERLQALVYRELNNAVAFNKAESGSAVLVDVNTGE
VLAMANSPSYNPNNFAGTAKDTMRNRAITDVFEPGSTVKPMVVMTALQRG
IVNENTVLNTVPYRINGHEIKDVARYSELTLTGVLQKSSNVGVSKLALAM
PSSALVDTYSRFGLGKATNLGLVGERSGLYPQKQRWSDIERATFSFGYGL
MVTPLQLARVYATIGSYGIYRPLSITKVDPPVPGERVFPESLVRTVVHMM
ESVALPGGGGVKAAIKGYRIAIKTGTAKKVGPDGRYINKYIAYTAGVAPA
SHPRFALVVVINDPQAGKYYGGAVSAPVFGAIMGGVLRTMNIEPDALAT
Ligand information
Ligand IDJXJ
InChIInChI=1S/C14H19N5O9S2/c1-13(2,19-28-30(24,25)26)8(5-20)17-10(21)9(7-6-29-12(15)16-7)18-27-14(3-4-14)11(22)23/h5-6,8,19H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25,26)/b18-9-/t8-/m1/s1
InChIKeyIGCRMLSJLQPZRL-ZWJKEBRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(CC1)C(O)=O)c2csc(N)n2)C=O
OpenEye OEToolkits 2.0.7CC(C)([C@@H](C=O)NC(=O)/C(=N\OC1(CC1)C(=O)O)/c2csc(n2)N)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.7CC(C)(C(C=O)NC(=O)C(=NOC1(CC1)C(=O)O)c2csc(n2)N)NOS(=O)(=O)O
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC1(CC1)C(O)=O)c2csc(N)n2)C=O
FormulaC14 H19 N5 O9 S2
Name1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8gpw Chain A Residue 601 [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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PDB8gpw Structure of Penicillin-binding protein 3 (PBP3) from Klebsiella pneumoniae with ligand 18G at 2.06 Angstroms resolution
Resolution2.06 Å
Binding residue
(original residue number in PDB)		E304 G306 S307 S359 N361 F417 G418 Y419 T495 G496 T497 A498 K499 Y511 Y541
Binding residue
(residue number reindexed from 1)		E133 G135 S136 S188 N190 F246 G247 Y248 T324 G325 T326 A327 K328 Y340 Y370
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:8gpw, PDBe:8gpw, PDBj:8gpw
PDBsum8gpw
PubMed
UniProtA0A0H3GN85

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