BioLiP

Receptor Information

>2z2m Chain B (length=363) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RTMDGKDVYTTISSPLQSFMETQMDAFQEKVKGKYMTATLVSAKTGEILA
TTQRPTFDADTKEGITEDFVWRDILYQSNYEPGSTMKVMMLAAAIDNNTF
PGGEVFNSSELKIADATIRDWDVNEGLTGGRMMTFSQGFAHSSNVGMTLL
EQKMGDATWLDYLNRFKFGVPTRFGLTDEYAGQLPADNIVNIAQSSFGQG
ISVTQTQMIRAFTAIANDGVMLEPKFISAIYDPNDQTARKSQKEIVGNPV
SKDAASLTRTNMVLVGTDPVYGTMYNHSTGKPTVTVPGQNVALKSGTAQI
ADGYLVGLTDYIFSAVSMSPAENPDFILYVTVQQPEHYSGIQLGEFANPI
LERASAMKDSLNL

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 B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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 S337 W374 H394 S395 N397 T526 S548 G549 T550 A551 Q552
Binding residue (residue number reindexed from 1)	E81 S84 W121 H141 S142 N144 T273 S295 G296 T297 A298 Q299
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)

[Back to BioLiP]

Structure of PDB 2z2m Chain B Binding Site BS01