Structure of PDB 1llb Chain B Binding Site BS01

Receptor Information
>1llb Chain B (length=358) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand IDPCN
InChIInChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1
InChIKeyYVNKGXXVZIQNIV-RKMXGKDGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CON=C(C(=O)N[CH](C=O)[CH]1N[CH](C(O)=O)C(C)(C)S1)c2csc(N)n2
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)/C(=N\OC)c2nc(sc2)N
CACTVS 3.341CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)c2csc(N)n2
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)C(=NOC)c2csc(n2)N)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)/C(=N\OC)/c2csc(n2)N)C(=O)O)C
FormulaC14 H19 N5 O5 S2
Name2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
ChEMBL
DrugBankDB03437
ZINCZINC000033396878
PDB chain1llb Chain B Residue 964 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1llb Using steric hindrance to design new inhibitors of class C beta-lactamases.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		S64 L119 Q120 N289 L293 G317 A318 G320
Binding residue
(residue number reindexed from 1)		S61 L116 Q117 N286 L290 G314 A315 G317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.05,IC50=900nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 A114 V121 Y150 G156 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 K64 Y109 A111 V118 Y147 G153 E269 K312 A315
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
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:1llb, PDBe:1llb, PDBj:1llb
PDBsum1llb
PubMed12323371
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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