Structure of PDB 3sh8 Chain B Binding Site BS01

Receptor Information
>3sh8 Chain B (length=252) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLL
QQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNA
AQNLILKQIGGPESLKKELRKIGDEVTNPERFCPENPGETQDTSTARALV
TSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGA
ASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKA
LN
Ligand information
Ligand IDCED
InChIInChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1
InChIKeySFVACKBZMIZHCK-ZWNOBZJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
ACDLabs 12.01O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2)C
OpenEye OEToolkits 1.7.2CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
CACTVS 3.370CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
CACTVS 3.370CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
FormulaC14 H16 N2 O4 S2
Name5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
DEGRADED CEPHALORIDINE, open form
ChEMBL
DrugBankDB04133
ZINCZINC000100033959
PDB chain3sh8 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sh8 Increased structural flexibility at the active site of a fluorophore-conjugated beta-lactamase distinctively impacts its binding toward diverse cephalosporin antibiotics
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S70 S130 N132 E168 T235 G236 A237 R244
Binding residue
(residue number reindexed from 1)		S39 S97 N99 E135 T198 G199 A200 R206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 C166 K234 A237
Catalytic site (residue number reindexed from 1) S39 K42 S97 C133 K197 A200
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sh8, PDBe:3sh8, PDBj:3sh8
PDBsum3sh8
PubMed21705325
UniProtP00808|BLAC_BACLI Beta-lactamase (Gene Name=penP)

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