Structure of PDB 6nag Chain A Binding Site BS02

Receptor Information
>6nag Chain A (length=351) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPTEQTVFMYLPWSDNLTSNFYQNISDLESVVEKNILKDERIIIFMCTTA
TKATLFELAYENGKSVHKTLKNYTDPAYTTAEGITSILNDVQRYSPTKRY
SMVIGCHGMGWIPVSNSKSAWEYENVPMTRYFGGLNAQYQTDITTLAKGI
SNAGLKMEYILFDDCYMSSIEVAYALKDVTDYLIGSTSEVMAYGMPYAEI
GQYLIGKVDYAGICDGFYSFYSTYSTPCGTIAVTDCSELDNLATIMKEIN
HRYTFDPSLTSSLQRLDGYYPVIFFDYGDYVSKLCPDETLVARFNEQLNR
TVPFKRNTEYFYSMSRGEVKINTFSGITISDPSTHSLASKKEETAWYAAT
H
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain6nag Chain A Residue 403 [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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PDB6nag X-ray Structures of Two Bacteroides thetaiotaomicron C11 Proteases in Complex with Peptide-Based Inhibitors.
Resolution2.683 Å
Binding residue
(original residue number in PDB)		P110 A111 G117 S120
Binding residue
(residue number reindexed from 1)		P76 A77 G83 S86
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links