Structure of PDB 1m2x Chain A Binding Site BS04

Receptor Information
>1m2x Chain A (length=219) Species: 238 (Elizabethkingia meningoseptica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVKIEKLKDNLYVYTTYNTFNGTKYAANAVYLVTDKGVVVIDCPWGEDKF
KSFTDEIYKKHGKKVIMNIATHSHDDRAGGLEYFGKIGAKTYSTKMTDSI
LAKENKPRAQYTFDNNKSFKVGKSEFQVYYPGKGHTADNVVVWFPKEKVL
VGGCIIKSADSKDLGYIGEAYVNDWTQSVHNIQQKFSGAQYVVAGHDDWK
DQRSIQHTLDLINEYQQKQ
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 chain1m2x Chain A Residue 811 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m2x The 1.5 A structure of Chryseobacterium meningosepticum Zn-beta-lactamase in complex with the inhibitor, D-captopril
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H118 D119 D120 K167 H196 Y233
Binding residue
(residue number reindexed from 1)		H74 D75 D76 K106 H135 Y166
Annotation score1
Binding affinityMOAD: Ki~85uM
PDBbind-CN: -logKd/Ki=4.15,Ki=70uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H196 C221 K224 Y233 H263
Catalytic site (residue number reindexed from 1) H72 H74 D76 H135 C154 K157 Y166 H196
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: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:1m2x, PDBe:1m2x, PDBj:1m2x
PDBsum1m2x
PubMed12684522
UniProtO08498|BLAB1_ELIME Metallo-beta-lactamase type 2 (Gene Name=blaB1)

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