BioLiP

Receptor Information

>2z2m Chain E (length=362) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RTMDGKDVYTTISSPLQSFMETQMDAFQEKVKGKYMTATLVSAKTGEILA
TTQRPTFDADTKEGITEDFVWRDILYQSNYEPGSTMKVMMLAAAIDNNTF
PGGEVFNSSELKIADATIRDWDVGGRMMTFSQGFAHSSNVGMTLLEQKMG
DATWLDYLNRFKFGVPTRFGLTDEYAGQLPADNIVNIAQSSFGQGISVTQ
TQMIRAFTAIANDGVMLEPKFISAIYDPNDQTARKSQKEIVGNPVSKDAA
SLTRTNMVLVGTDPVYGTMYNHSTGKPTVTVPGQNVALKSGTAQIADEKN
GGYLVGLTDYIFSAVSMSPAENPDFILYVTVQQPEHYSGIQLGEFANPIL
ERASAMKDSLNL

Ligand ID

CDS

InChI

InChI=1S/C19H20N6O5S3/c1-9-13(33-8-21-9)4-3-10-6-31-17(24-14(10)18(28)29)11(5-26)22-16(27)15(25-30-2)12-7-32-19(20)23-12/h3-5,7-8,11,17,24H,6H2,1-2H3,(H2,20,23)(H,22,27)(H,28,29)/b4-3-,25-15-/t11-,17-/m1/s1

InChIKey

XCLKPDQELZKNLK-KRRFQGJCSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=CC(NC(=O)/C(=N\OC)c1nc(sc1)N)C2SCC(=C(N2)C(=O)O)/C=C\c3scnc3C
OpenEye OEToolkits 1.5.0	Cc1c(scn1)C=CC2=C(NC(SC2)C(C=O)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O
CACTVS 3.341	CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C=Cc2scnc2C)C(O)=O)c3csc(N)n3
OpenEye OEToolkits 1.5.0	Cc1c(scn1)\C=C/C2=C(N[C@H](SC2)[C@@H](C=O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O
CACTVS 3.341	CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)\C=C/c2scnc2C)C(O)=O)c3csc(N)n3

Formula

C19 H20 N6 O5 S3

Name

(2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHYL-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID

PDB chain

2z2m Chain E Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2z2m Crystal Structure of Cefditoren Complexed with Streptococcus pneumoniae Penicillin-Binding Protein 2X: Structural Basis for its High Antimicrobial Activity
Resolution	2.6 Å
Binding residue (original residue number in PDB)	E334 G336 S337 W374 H394 S395 N397 S548 G549 T550 A551 Q552
Binding residue (residue number reindexed from 1)	E81 G83 S84 W121 H136 S137 N139 S290 G291 T292 A293 Q294
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0008658	penicillin binding

PDB	RCSB:2z2m, PDBe:2z2m, PDBj:2z2m
PDBsum	2z2m
PubMed	17724158
UniProt	P14677\|PBPX_STRPN Penicillin-binding protein 2x (Gene Name=pbpX)

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Structure of PDB 2z2m Chain E Binding Site BS01