Structure of PDB 8api Chain A Binding Site BS01

Receptor Information
>8api Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHPTFNKITPNLAEFAFSLYRQLAHQSNSTNIFFSPVSIATAFAMLSLGT
KADTHDEILEGLNFNLTEIPEAQIHEGFQELLRTLNQPDSQLQLTTGNGL
FLSEGLKLVDKFLEDVKKLYHSEAFTVNFGDTEEAKKQINDYVEKGTQGK
IVDLVKELDRDTVFALVNYIFFKGKWERPFEVKDTEEEDFHVDQVTTVKV
PMMKRLGMFNIQHCKKLSSWVLLMKYLGNATAIFFLPDEGKLQHLENELT
HDIITKFLENEDRRSASLHLPKLSITGTYDLKSVLGQLGITKVFSNGADL
SGVTEEAPLKLSKAVHKAVLTIDEKGTEAAGAMFLEAIPM
Ligand information
Ligand IDCYS
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKeyXUJNEKJLAYXESH-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)S
CACTVS 3.341N[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
FormulaC3 H7 N O2 S
NameCYSTEINE
ChEMBLCHEMBL863
DrugBankDB00151
ZINCZINC000000895042
PDB chain8api Chain A Residue 395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8api The S variant of human alpha 1-antitrypsin, structure and implications for function and metabolism.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		C232 K234
Binding residue
(residue number reindexed from 1)		C214 K216
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Cellular Component
GO:0005615 extracellular space

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Molecular Function
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Cellular Component
External links
PDB RCSB:8api, PDBe:8api, PDBj:8api
PDBsum8api
PubMed2785270
UniProtP01009|A1AT_HUMAN Alpha-1-antitrypsin (Gene Name=SERPINA1)

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