Structure of PDB 1nx9 Chain C Binding Site BS01

Receptor Information

>1nx9 Chain C (length=617) Species: 438 (Acetobacter pasteurianus)

HDPLSVQTGSDIPASVHMPTDQQRDYIKREVMVPMRDGVKLYTVIVIPKN
ARNAPILLTRTPYNAKGRANRVPNALTMREVLPQGDDVFVEGGYIRVFQD
IRGKYGSQGDYVMTRPPHGPLNPTKTDETTDAWDTVDWLVHNVPESNGRV
GMTGSAYEGFTVVMALLDPHPALKVAAPESPMVDGWMGDDWFHYGAFRQG
AFDYFVSQMTARGGGNDIPRRDADDYTNFLKAGSAGSFATQAGLDQYPFW
QRMHAHPAYDAFWQGQALDKILAQRKPTVPMLWEQGLWDQEDMWGAIHAW
QALKDADVKAPNTLVMGPWRHSGVNYNGSTLGPLEFEGDTAHQYRRDVFR
PFFDEYLKPGSASVHLPDAIIYNTGDQKWDYYRSWPSVCESNCTGGLTPL
YLADGHGLSFTHPAADGADSYVSDPAHPVPFISRPFAFAQSSRWKPWLVQ
DQREAESRPDVVTYETEVLDEPVRVSGVPVADLFAATSGTDSDWVVKLID
VQPAMTPDDPKMGGYELPVSMDIFRGRYRKDFAKPEALQPDATLHYHFTL
PAVNHVFAKGHRIMVQIQSSWFPLYDRNPQKFVPNIFDAKPADYTVATQS
IHHGGKEATSILLPVVK

Ligand information

• Ligand ID: AIC
• InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
• InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
  OpenEye OEToolkits 1.5.0: CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
  CACTVS 3.341: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
  OpenEye OEToolkits 1.5.0: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
  CACTVS 3.341: CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O
• Formula: C16 H19 N3 O4 S
• Name: (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
  AMPICILLIN;
  D(-)-ALPHA-AMINOBENZYLPENICILLIN;
  6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
• ChEMBL: CHEMBL174
• DrugBank: DB00415
• ZINC: ZINC000003830218
• PDB chain: 1nx9 Chain C Residue 5003

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nx9 Acetobacter turbidans {alpha}-Amino Acid Ester Hydrolase: HOW A SINGLE MUTATION IMPROVES AN ANTIBIOTIC-PRODUCING ENZYME.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y112 R117 Y154 E207 Q257 S371 Y375
• Binding residue (residue number reindexed from 1): Y63 R68 Y105 E158 Q208 S322 Y326
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y112 A205 Y206 Q257 D338 H370
• Catalytic site (residue number reindexed from 1): Y63 A156 Y157 Q208 D289 H321
• Enzyme Commision number: 3.1.1.43: alpha-amino-acid esterase.

Gene Ontology

Molecular Function

• GO:0008239 dipeptidyl-peptidase activity
• GO:0016787 hydrolase activity
• GO:0047658 alpha-amino-acid esterase activity

External links

• PDB: RCSB:1nx9, PDBe:1nx9, PDBj:1nx9
• PDBsum: 1nx9
• PubMed: 16377627
• UniProt: Q8VRK8