Structure of PDB 6m9r Chain B Binding Site BS01

Receptor Information

>6m9r Chain B (length=454) Species: 285532 (Streptomyces achromogenes subsp. streptozoticus)

HVPPHVPFELSGAELRDAIVQYATNPIYHDNLDWLNHDNPYRRQLRPQVL
PHLDYDKVPGRENILNYASLAVQRLLTSVYEADLVFFPKSGLKGKEEDFR
AFYSPANRALGERIRPALERYAFGFLDDEVETWTAQSLDAYLDSLDEQSP
VEKAILGSADRERAARMWLVQFAPDFLSEASPMMRNVLGYYGPAQSEWFK
VVIDETKHSTLFERTLESVGLESDLHRYWQYYLNSSLLLNNYFHYLGKNH
ELFFRYVGALYYTESSLVDFCRRADHLLREVFGDTVDTTYFTEHIHIDQH
HGRMAREKIIKPLVEAHGDGIIPEIVRGIEEYRVLLEIGDFDFSEQIAWM
DAQPELKKLHDPVFEGLKQGKVDAPVAHLVEPRGELSNTHCHDGDELCHI
VSGTMRFESGLGSSLTLQAGEGVVIKRNRLHGANIESDECVYEIHSVGDY
RKCL

Ligand information

• Ligand ID: J9Y
• InChI: InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1
• InChIKey: AZWNHVHYFWVYQE-YFKPBYRVSA-N
• SMILES:
  CACTVS 3.385: CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O
  CACTVS 3.385: CNC(N)=[N+](O)CCC[CH](N)C([O-])=O
  ACDLabs 12.01: NC(CCC/[N+](O)=C(/N)NC)C([O-])=O
  OpenEye OEToolkits 2.0.6: CN/C(=[N+](\CCC[C@@H](C(=O)[O-])N)/O)/N
  OpenEye OEToolkits 2.0.6: CNC(=[N+](CCCC(C(=O)[O-])N)O)N
• Formula: C7 H16 N4 O3
• Name: (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
• PDB chain: 6m9r Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6m9r An N-nitrosating metalloenzyme constructs the pharmacophore of streptozotocin.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): R48 E398 S404 H409 M422 H448 Y459
• Binding residue (residue number reindexed from 1): R46 E381 S387 H392 M405 H431 Y442
• Annotation score: 1

External links

• PDB: RCSB:6m9r, PDBe:6m9r, PDBj:6m9r
• PDBsum: 6m9r
• PubMed: 30728519