Structure of PDB 2x1e Chain A Binding Site BS01

Receptor Information
>2x1e Chain A (length=354) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLHILCQGTPFEIGYEHGSAAKAVIARSIDFAVDLIRGKTKKTDEELKQV
LSQLGRVIEERWPKYYEEIRGIAKGAERDVSEIVMLNTRTEFAYGLKAAR
DCTTAYCQLPNGALQGQNWDFFSATKENLIRLTIRQAGLPTIKFITEAGI
IGKVGFNSAGVAVNYNALHLQGLRPTGVPSHIALRIALESTSPSQAYDRI
VEQGGMAASAFIMVGNGHEAFGLEFSPTSIRKQVLDANGRMVHTNHCLLQ
HGKNEKELDPLPDSWNRHQRMEFLLDGFDGTKQAFAQLWADEDNYPFSIC
RAYEEGKSRGATLFNIIYDHARREATVRLGRPTNPDEMFVMRFDEEDERS
ALNA
Ligand information
Ligand IDX1E
InChIInChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChIKeyNGHVIOIJCVXTGV-ALEPSDHESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
OpenEye OEToolkits 1.6.1CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
CACTVS 3.352CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
CACTVS 3.352CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
ACDLabs 10.04O=C(O)C1N2C(=O)C(N)C2SC1(C)C
FormulaC8 H12 N2 O3 S
Name(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
6-AMINOPENICILLANIC ACID
ChEMBLCHEMBL1236749
DrugBank
ZINCZINC000003860188
PDB chain2x1e Chain A Residue 1358 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x1e Structures of an Isopenicillin N Converting Ntn-Hydrolase Reveal Different Catalytic Roles for the Active Site Residues of Precursor and Mature Enzyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D121 F122 F123 L262 R302 R310
Binding residue
(residue number reindexed from 1)		D120 F121 F122 L261 R301 R309
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.1.164: isopenicillin-N N-acyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0050640 isopenicillin-N N-acyltransferase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0042318 penicillin biosynthetic process
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2x1e, PDBe:2x1e, PDBj:2x1e
PDBsum2x1e
PubMed20223213
UniProtP15802|AATA_PENCH Isopenicillin-N N-acyltransferase (Gene Name=aatA)

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