Structure of PDB 8t0v Chain D Binding Site BS02

Receptor Information

>8t0v Chain D (length=517) Species: 119072 (Caldanaerobacter subterraneus subsp. tengcongensis)

RESKLNLDWELVDKAREAARNIVKDTQKFIDAHTTVSVERTVCRLLGIDG
VNDLGVPLPNVVVDHIKSKGNLSLGAATYIGNAMIYTGLSPQEIAERVAK
GELDLTSIPMADLFEIKLAVQDIAIKTVEKIRENRRKREEFLKKYGDKEG
PLLYVIVATGNIYEDVVQAQAAARQGADVIAVIRATAQSLLDYVPYGPTT
EGFGGTYATQENFRIMRKALDEVSEELGRYIRLCNYASGLCMPEIAAMGA
LERLDVMLNDALYGILFRDINMKRTMVDQFFSRVINGFAGIIINTGEDNY
LTTADAYEKAHTVLASQLINEQFALIAGIPEEQMGLGHAFEMNPDLRNGF
LYELAQAQMVREIFPKAPLKYMPPTKYMTGNIFKGHVQDAMFNVVTIMTK
QRIHLLGMLTEAIHTPFMSDRALSIESAKYIFNNMADIADEIYFKEGGII
QRRANEVLKKAYELLKEIEQEGLFKALEQGKFADIKRPIDGGKGLEGVVE
KDPNYFNPFIDLMLRGD

Ligand information

• Ligand ID: X6I
• InChI: InChI=1S/C13H20N3O7PS/c1-8-12(17)10(9(4-16-8)6-23-24(20,21)22)5-15-2-3-25-7-11(14)13(18)19/h4-5,11,17H,2-3,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-5+/t11-/m0/s1
• InChIKey: BWEPWNLQXWSAOF-QZSDQICDSA-N
• SMILES:
  ACDLabs 12.01: Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O
  OpenEye OEToolkits 2.0.7: Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC[C@@H](C(=O)O)N)O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[C@H](N)C(O)=O)c1O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O
  OpenEye OEToolkits 2.0.7: Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N)O
• Formula: C13 H20 N3 O7 P S
• Name: S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine
• PDB chain: 8t0v Chain D Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8t0v Catalysis in Motion: Large-Scale Domain Shift Enables Co-C Bond Homolysis in Lysine 5,6-Aminomutase
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): R185 S190 Y237 S239 L259 G297
• Binding residue (residue number reindexed from 1): R184 S189 Y236 S238 L258 G296
• Annotation score: 1

External links

• PDB: RCSB:8t0v, PDBe:8t0v, PDBj:8t0v
• PDBsum: 8t0v
• UniProt: Q8RBT3