Structure of PDB 5kp8 Chain B Binding Site BS01

Receptor Information
>5kp8 Chain B (length=78) Species: 158786 (Lyngbya majuscula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKEQVLKIIKKYTREIAPELEDSPLEPTDSLKKLGIDSVNRAEIIMMVM
EDLSLNIPRIELAGAKNIGELADLFAAK
Ligand information
Ligand ID6VG
InChIInChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
InChIKeyAJFWMDFTVVFMHY-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
FormulaC13 H25 N2 O8 P S
Name~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
ChEMBL
DrugBank
ZINCZINC000004096183
PDB chain5kp8 Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kp8 Anatomy of the beta-branching enzyme of polyketide biosynthesis and its interaction with an acyl-ACP substrate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D38 S39
Binding residue
(residue number reindexed from 1)		D38 S39
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links