Structure of PDB 1m76 Chain A Binding Site BS02
Receptor Information
>1m76 Chain A (length=291) Species:
9606
(Homo sapiens) [
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KIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEES
LRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVEN
LKVKNELFKRLDKFAAEHTIFASNTCSLQITSIANATTRQDRFAGLHFFN
PVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLL
VPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFI
VDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK
Ligand information
Ligand ID
NAD
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1m76 Chain A Residue 350 [
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Receptor-Ligand Complex Structure
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PDB
1m76
Biochemical characterization and crystal structure determination of human heart short chain L-3-hydroxyacyl-COA dehydrogenase provide insights into catalytic mechanism
Resolution
2.15 Å
Binding residue
(original residue number in PDB)
G24 L25 M26 D45 Q46 A107 I108 E110 K115 N135 C137 H158 N161 V253 T257 K293
Binding residue
(residue number reindexed from 1)
G13 L14 M15 D34 Q35 A96 I97 E99 K104 N124 C126 H147 N150 V242 T246 K282
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
C137 H158 E170 N208
Catalytic site (residue number reindexed from 1)
C126 H147 E159 N197
Enzyme Commision number
1.1.1.35
: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003857
3-hydroxyacyl-CoA dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016740
transferase activity
GO:0042802
identical protein binding
GO:0070403
NAD+ binding
Biological Process
GO:0006631
fatty acid metabolic process
GO:0006635
fatty acid beta-oxidation
GO:0007283
spermatogenesis
GO:0009410
response to xenobiotic stimulus
GO:0009725
response to hormone
GO:0014823
response to activity
GO:0030154
cell differentiation
GO:0032868
response to insulin
GO:0046676
negative regulation of insulin secretion
GO:0050796
regulation of insulin secretion
GO:0120162
positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005759
mitochondrial matrix
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1m76
,
PDBe:1m76
,
PDBj:1m76
PDBsum
1m76
PubMed
UniProt
Q16836
|HCDH_HUMAN Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (Gene Name=HADH)
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