Structure of PDB 9api Chain A Binding Site BS01

Receptor Information

>9api Chain A (length=339) Species: 9606 (Homo sapiens)

HPTFNKITPNLAEFAFSLYRQLAHQSNSTNIFFSPVSIATAFAMLSLGTK
ADTHDEILEGLNFNLTEIPEAQIHEGFQELLRTLNQPDSQLQLTTGNGLF
LSEGLKLVDKFLEDVKKLYHSEAFTVNFGDTEEAKKQINDYVEKGTQGKI
VDLVKELDRDTVFALVNYIFFKGKWERPFEVKDTEEEDFHVDQVTTVKVP
MMKRLGMFNIQHCKKLSSWVLLMKYLGNATAIFFLPDEGKLQHLENELTH
DIITKFLENEDRRSASLHLPKLSITGTYDLKSVLGQLGITKVFSNGADLS
GVTEEAPLKLSKAVHKAVLTIDEKGTEAAGAMFLEAIPM

Ligand information

• Ligand ID: CYS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CS)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)S
  CACTVS 3.341: N[C@@H](CS)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CS
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)S
• Formula: C3 H7 N O2 S
• Name: CYSTEINE
• ChEMBL: CHEMBL863
• DrugBank: DB00151
• ZINC: ZINC000000895042
• PDB chain: 9api Chain A Residue 395

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9api The S variant of human alpha 1-antitrypsin, structure and implications for function and metabolism.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): C232 K234
• Binding residue (residue number reindexed from 1): C213 K215
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004867 serine-type endopeptidase inhibitor activity

Cellular Component

• GO:0005615 extracellular space

External links

• PDB: RCSB:9api, PDBe:9api, PDBj:9api
• PDBsum: 9api
• PubMed: 2785270
• UniProt: P01009|A1AT_HUMAN Alpha-1-antitrypsin (Gene Name=SERPINA1)