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Receptor Information

>4raw Chain B (length=241) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDVPGFGAVASNGLI
VRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGM
DALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGP
LKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHY
AASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR

Ligand ID

ZZ7

InChI

InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1

InChIKey

KDAWOPKDXRJNHV-MPPDQPJWSA-N

SMILES

Software	SMILES
CACTVS 3.352	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O
ACDLabs 10.04	O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
OpenEye OEToolkits 1.6.1	CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O)C
OpenEye OEToolkits 1.6.1	CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
CACTVS 3.352	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O

Formula

C16 H21 N3 O5 S

Name

(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
AMPICILLIN (open form)

PDB chain

4raw Chain B Residue 301 [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	4raw Crystal Structure of New Delhi Metallo-beta-Lactamase-1 Mutant M67V Complexed with Hydrolyzed Ampicillin
Resolution	1.302 Å
Binding residue (original residue number in PDB)	L65 W93 H122 Q123 D124 H189 C208 K211 G219 N220 H250
Binding residue (residue number reindexed from 1)	L36 W64 H93 Q94 D95 H160 C179 K182 G190 N191 H221
Annotation score	1

Catalytic site (original residue number in PDB)	H120 H122 D124 H189 C208 K211 N220 H250
Catalytic site (residue number reindexed from 1)	H91 H93 D95 H160 C179 K182 N191 H221
Enzyme Commision number	3.5.2.6: beta-lactamase.

	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

PDB	RCSB:4raw, PDBe:4raw, PDBj:4raw
PDBsum	4raw
PubMed
UniProt	C7C422\|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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Structure of PDB 4raw Chain B Binding Site BS01