Structure of PDB 9fhe Chain B Binding Site BS01

Receptor Information

>9fhe Chain B (length=301) Species: 9606 (Homo sapiens)

GLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSC
TVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSS
CCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQV
KMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAK
HLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPP
PRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGI
V

Ligand information

• Ligand ID: A1ICK
• InChI: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1
• InChIKey: LPDOIXPRZOWBJV-HOCLYGCPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C)C)C(F)F)C#N)SC)C(=O)O
  CACTVS 3.385: CSc1ccc(C[C@H](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@H](C3)N(C)C
  CACTVS 3.385: CSc1ccc(C[CH](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C
  OpenEye OEToolkits 2.0.7: C[C@@H](Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CC[C@@H](C3)N(C)C)C(F)F)C#N)SC)C(=O)O
• Formula: C24 H29 F2 N5 O2 S
• Name: (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid
• PDB chain: 9fhe Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9fhe Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
• Resolution: 2.313 Å
• Binding residue (original residue number in PDB): A224 A226 E227 V250 T253 G257 C289
• Binding residue (residue number reindexed from 1): A227 A229 E230 V253 T256 G260 C292
• Annotation score: 1

External links

• PDB: RCSB:9fhe, PDBe:9fhe, PDBj:9fhe
• PDBsum: 9fhe
• PubMed: 39179180
• UniProt: P50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)