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Structure of PDB 1u3w Chain B Binding Site BS04

Receptor Information
>1u3w Chain B (length=374) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDE
HVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKC
RICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYT
VVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGL
GGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPI
QEVLKEMTDGGVDFSFEVIGQLDTMMASLLCCHEACGTSVIVGVPPDSQN
LSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNVL
PFEKINEGFDLLRSGKSIRTVLTF
Ligand information
Ligand IDFXY
InChIInChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1
InChIKeyYWFHDUFNGSJLTL-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=CNC(CCCCCC)C
OpenEye OEToolkits 1.5.0CCCCCCC(C)NC=O
CACTVS 3.341CCCCCC[CH](C)NC=O
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCC[C@@H](C)NC=O
FormulaC9 H19 N O
Name1-METHYLHEPTYLFORMAMIDE;
N-1-METHYLHEPTYLFORMAMIDE
ChEMBL
DrugBankDB02131
ZINC
PDB chain1u3w Chain B Residue 2378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u3w Structure of three class I human alcohol dehydrogenases complexed with isoenzyme specific formamide inhibitors
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S48 H67 F93 L116 C174 V294
Binding residue
(residue number reindexed from 1)		S48 H67 F93 L116 C174 V294
Annotation score1
Binding affinityMOAD: Ki=0.41uM
BindingDB: Ki=410nM
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0018455 alcohol dehydrogenase [NAD(P)+] activity
GO:0046872 metal ion binding
Biological Process
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Cellular Component
External links
PDB RCSB:1u3w, PDBe:1u3w, PDBj:1u3w
PDBsum1u3w
PubMed15449945
UniProtP00326|ADH1G_HUMAN Alcohol dehydrogenase 1C (Gene Name=ADH1C)

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