Structure of PDB 4f0x Chain D Binding Site BS01

Receptor Information
>4f0x Chain D (length=445) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDELLRRAVPPTPAYELREAEGQCADFVSFYGGLAETAQRAELLGRLA
RGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFH
HISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSS
GFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSH
CSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSIS
LTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLL
NSQTKNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQT
PLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITG
SCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNS
Ligand information
Ligand ID0OR
InChIInChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1
InChIKeyGAYRHYNVDBMBQF-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(N)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(N)=O
FormulaC9 H20 N2 O10 P2
NameN~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000098207846
PDB chain4f0x Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f0x Structural Asymmetry and Disulfide Bridges among Subunits Modulate the Activity of Human Malonyl-CoA Decarboxylase.
Resolution3.29 Å
Binding residue
(original residue number in PDB)		I291 L293 G300 E302 S329 F422 H423
Binding residue
(residue number reindexed from 1)		I249 L251 G258 E260 S287 F376 H377
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.9: malonyl-CoA decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0042802 identical protein binding
GO:0050080 malonyl-CoA decarboxylase activity
Biological Process
GO:0002931 response to ischemia
GO:0006085 acetyl-CoA biosynthetic process
GO:0006633 fatty acid biosynthetic process
GO:0006637 acyl-CoA metabolic process
GO:0007584 response to nutrient
GO:0010906 regulation of glucose metabolic process
GO:0019395 fatty acid oxidation
GO:0031998 regulation of fatty acid beta-oxidation
GO:0046320 regulation of fatty acid oxidation
GO:0046321 positive regulation of fatty acid oxidation
GO:2001294 malonyl-CoA catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4f0x, PDBe:4f0x, PDBj:4f0x
PDBsum4f0x
PubMed23482565
UniProtO95822|DCMC_HUMAN Malonyl-CoA decarboxylase, mitochondrial (Gene Name=MLYCD)

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