Structure of PDB 7mhd Chain A Binding Site BS01

Receptor Information
>7mhd Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNLRSLLVNPEGPTLMRLNSVQSSERPLFLVHPIEGSTTVFHSLASRLS
IPTYGLQCTRAAPLDSIHSLAAYYIDCIRQVQPEGPYRVAGYSYGACVAF
EMCSQLQAQQSPAPTHNSLFLFDGSPTYVLAYTQSYRAKLTPGCEAEAET
EAICFFVQQFTDMEHNRVLEALLPLKGLEERVAAAVDLIIKSHQGLDRQE
LSFAARSFYYKLRAAEQYTPKAKYHGNVMLLRAKTGDLGADYNLSQVCDG
KVSVHVIEGDHRTLLEGSGLESIISIIHSSLA
Ligand information
Ligand IDZEP
InChIInChI=1S/C20H21FN2O2S2/c1-3-23(4-2)27(24,25)17-11-9-15(10-12-17)19-14-26-20(22-19)13-16-7-5-6-8-18(16)21/h5-12,14H,3-4,13H2,1-2H3
InChIKeyPZNJPNGENGJLBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F
ACDLabs 12.01CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Cc2ccccc2F)n1
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2
FormulaC20 H21 F N2 O2 S2
NameN,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7mhd Chain A Residue 601 [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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PDB7mhd Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I250 S308 Y343 Y347 T348 Y351 R352 A363 E366 A367 Y424 L427 E431
Binding residue
(residue number reindexed from 1)		I35 S93 Y128 Y132 T133 Y136 R137 A148 E151 A152 Y209 L212 E216
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
2.3.1.38: [acyl-carrier-protein] S-acetyltransferase.
2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.85: fatty-acid synthase system.
3.1.2.14: oleoyl-[acyl-carrier-protein] hydrolase.
4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Biological Process
GO:0009058 biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:7mhd, PDBe:7mhd, PDBj:7mhd
PDBsum7mhd
PubMed
UniProtP49327|FAS_HUMAN Fatty acid synthase (Gene Name=FASN)

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