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Receptor Information

>4hl1 Chain A (length=238) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVR
DGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDA
LHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLK
VFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAA
SARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKL

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

4hl1 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	4hl1 Crystal Structure of New Delhi Metallo-beta-Lactamase-1, Complexed with Cd and Ampicillin
Resolution	1.5 Å
Binding residue (original residue number in PDB)	W93 H122 Q123 D124 C208 K211 N220 H250
Binding residue (residue number reindexed from 1)	W62 H91 Q92 D93 C177 K180 N189 H219
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)	H89 H91 D93 H158 C177 K180 N189 H219
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:4hl1, PDBe:4hl1, PDBj:4hl1
PDBsum	4hl1
PubMed
UniProt	C7C422\|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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Structure of PDB 4hl1 Chain A Binding Site BS01