Structure of PDB 2fu8 Chain A Binding Site BS03

Receptor Information
>2fu8 Chain A (length=266) Species: 40324 (Stenotrophomonas maltophilia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVL
LDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTG
AKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIV
FTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPH
LIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYAD
AAEQKFDGQLAKETAG
Ligand information
Ligand IDMCO
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyFAKRSMQSSFJEIM-RNFRBKRXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
CACTVS 3.385C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.385C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O
OpenEye OEToolkits 1.7.5CC(CS)C(=O)N1CCCC1C(=O)O
OpenEye OEToolkits 1.7.5C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
FormulaC9 H15 N O3 S
Name1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
ChEMBLCHEMBL434965
DrugBank
ZINCZINC000000020226
PDB chain2fu8 Chain A Residue 1410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fu8 Structural insights into the design of inhibitors for the L1 metallo-beta-lactamase from Stenotrophomonas maltophilia.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y33 W39 D120 H196 S225 P227 H263
Binding residue
(residue number reindexed from 1)		Y10 W16 D87 H159 S186 P188 H224
Annotation score1
Binding affinityMOAD: Ki=20uM
PDBbind-CN: -logKd/Ki=4.70,Ki=20uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H121 H196 Y229 H263
Catalytic site (residue number reindexed from 1) H83 H85 D87 H88 H159 Y190 H224
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2fu8, PDBe:2fu8, PDBj:2fu8
PDBsum2fu8
PubMed17999929
UniProtP52700|BLA1_STEMA Metallo-beta-lactamase L1 type 3

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