Structure of PDB 6m01 Chain A Binding Site BS02

Receptor Information
>6m01 Chain A (length=490) Species: 159449 (Embleya scabrispora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAARARESVDNLYWFMLAAANSAPDTPAFVTRDGEGGVRTLSYRELRTRV
DDFAAALAELGLDVDDRVVLEANVTPDAVAMLLACSLLGLPFIPVSPETP
SGRLRSILDTAEPALFAQAEDGGRADVPATVGTARFGAGGLRVERAPRAR
VRHRREIVGTDTAYIIFGRPKGVVMSHRSVVSLYRAILEQGLITPEDRIA
TTSPLQFCFALFDIGLALGTGAALVPVPREELNWPRRFLAFLGDTGATQV
HGVPSIWRPVLRHEPELLAGLDRVRGILFTGEDFPLPELRHLQGLLPHAR
IVNGYGATESMACSFTEVPRPIPSDLERLSIGFPLPGFDVSLLDEHGRPV
EEIGVAGQIHLRAPSMFSGYWDDPEATARVLVSDPLDPRSGRTVLRSGDL
AYRGEDGELYFAGRVDAQVQIRGNRVEPGEVERRLLEFPGISAAVALLVP
NDPVLHAFVVVFDKAKARAFCALPGYMIPANIVAVDDIPL
Ligand information
Ligand ID9EF
InChIInChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
InChIKeyGTANJSAWPNEGPZ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
FormulaC13 H26 N3 O8 P
NameN-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain6m01 Chain B Residue 101 [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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PDB6m01 Structural Characterization of Complex of Adenylation Domain and Carrier Protein by Using Pantetheine Cross-Linking Probe.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S216 F220 C221 F222 V266 R435 G436 N437
Binding residue
(residue number reindexed from 1)		S203 F207 C208 F209 V253 R422 G423 N424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L196 T321 E322 Q433 R438
Catalytic site (residue number reindexed from 1) L183 T308 E309 Q420 R425
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6m01, PDBe:6m01, PDBj:6m01
PDBsum6m01
PubMed32608966
UniProtA0A0F7R6G7

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