Structure of PDB 1ajn Chain B Binding Site BS02

Receptor Information
>1ajn Chain B (length=557) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPF
AYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKML
SREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVAS
LLAWTHQMKAKNWQQWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
SGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPA
SDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFL
PTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVW
LTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAV
QGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAM
ALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAW
DVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQ
EVLHVQR
Ligand information
Ligand IDAAN
InChIInChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyYBADLXQNJCMBKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)O)[N+](=O)[O-]
CACTVS 3.341OC(=O)Cc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04O=C(O)Cc1ccc(cc1)[N+]([O-])=O
FormulaC8 H7 N O4
Name2-(4-NITROPHENYL)ACETIC ACID
ChEMBL
DrugBankDB07331
ZINCZINC000000154582
PDB chain1ajn Chain B Residue 559 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ajn Ligand-induced conformational change in penicillin acylase.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		S1 F24 S67 A69
Binding residue
(residue number reindexed from 1)		S1 F24 S67 A69
Annotation score1
Binding affinityMOAD: Ki=2.32mM
PDBbind-CN: -logKd/Ki=2.63,Ki=2.32mM
Enzymatic activity
Catalytic site (original residue number in PDB) S1 Q23 A69 F71 N241
Catalytic site (residue number reindexed from 1) S1 Q23 A69 F71 N241
Enzyme Commision number 3.5.1.11: penicillin amidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ajn, PDBe:1ajn, PDBj:1ajn
PDBsum1ajn
PubMed9813130
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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