Structure of PDB 6a80 Chain A Binding Site BS01

Receptor Information
>6a80 Chain A (length=234) Species: 537021 (Candidatus Liberibacter asiaticus str. psy62) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETA
VSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQD
IRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTD
ATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSI
NEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS
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 chain6a80 Chain A Residue 319 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a80 Crystal structures of a putative periplasmic cystine-binding protein from Candidatus Liberibacter asiaticus: insights into an adapted mechanism of ligand binding.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		A77 R82 H95
Binding residue
(residue number reindexed from 1)		A70 R75 H88
Annotation score4
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=5.90,Kd=1.26uM
Enzymatic activity
Enzyme Commision number ?
External links