Structure of PDB 9fhd Chain B Binding Site BS01

Receptor Information
>9fhd Chain B (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNS
CTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPS
SCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQ
VKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVA
KHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFP
PPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDG
IV
Ligand information
Ligand IDA1ICK
InChIInChI=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
InChIKeyLPDOIXPRZOWBJV-HOCLYGCPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C)C)C(F)F)C#N)SC)C(=O)O
CACTVS 3.385CSc1ccc(C[C@H](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@H](C3)N(C)C
CACTVS 3.385CSc1ccc(C[CH](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C
OpenEye OEToolkits 2.0.7C[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
FormulaC24 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
ChEMBL
DrugBank
ZINC
PDB chain9fhd Chain B Residue 303 [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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PDB9fhd Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Resolution1.845 Å
Binding residue
(original residue number in PDB)
A224 A226 G229 V250 G257 C289
Binding residue
(residue number reindexed from 1)
A228 A230 G233 V254 G261 C293
Annotation score1
External links
PDB RCSB:9fhd, PDBe:9fhd, PDBj:9fhd
PDBsum9fhd
PubMed39179180
UniProtP50053|KHK_HUMAN Ketohexokinase (Gene Name=KHK)

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