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Receptor Information

>4hl2 Chain A (length=243) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SNAIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNG
LIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMG
GMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNF
GPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTE
HYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR

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

4hl2 Chain A 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	4hl2 New Delhi Metallo-beta-Lactamase-1 1.05 A structure Complexed with Hydrolyzed Ampicillin
Resolution	1.05 Å
Binding residue (original residue number in PDB)	L65 M67 W93 H122 Q123 D124 H189 C208 K211 G219 N220 H250
Binding residue (residue number reindexed from 1)	L38 M40 W66 H95 Q96 D97 H162 C181 K184 G192 N193 H223
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)	H93 H95 D97 H162 C181 K184 N193 H223
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:4hl2, PDBe:4hl2, PDBj:4hl2
PDBsum	4hl2
PubMed
UniProt	C7C422\|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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Structure of PDB 4hl2 Chain A Binding Site BS01