Structure of PDB 1ajp Chain B Binding Site BS01

Receptor Information
>1ajp 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 IDOMD
InChIInChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyIGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)CC(=O)O)O
CACTVS 3.341OC(=O)Cc1cc(O)ccc1O
ACDLabs 10.04O=C(O)Cc1cc(O)ccc1O
FormulaC8 H8 O4
Name2-(3,6-DIHYDROXYPHENYL)ACETIC ACID;
HOMOGENTISIC ACID
ChEMBL
DrugBankDB08327
ZINCZINC000000388428
PDB chain1ajp Chain A Residue 210 [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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PDB1ajp Ligand-induced conformational change in penicillin acylase.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		S1 P22 S67 T68 A69
Binding residue
(residue number reindexed from 1)		S1 P22 S67 T68 A69
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.23,Ki=5.85mM
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:1ajp, PDBe:1ajp, PDBj:1ajp
PDBsum1ajp
PubMed9813130
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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