Structure of PDB 2ag5 Chain D Binding Site BS02

Receptor Information

>2ag5 Chain D (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GRLDGKVIILTAAAQGIGQAAALAFAREGAKVIATDINESKLQELEKYPG
IQTRVLDVTKKKQIDQFANEVERLDVLFNVAGFVHHGTVLDCEEKDWDFS
MNLNVRSMYLMIKAFLPKMLAQKSGNIINMSSVASSVKGVVNRCVYSTTK
AAVIGLTKSVAADFIQQGIRCNCVCPGTVDTPSLQERIQARGNPEEARND
FLKRQKTGRFATAEEIAMLCVYLASDESAYVTGNPVIIDGGWSL

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

PDB chain

2ag5 Chain D Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2ag5 Characterization of human DHRS6, an orphan short chain dehydrogenase/reductase enzyme: a novel, cytosolic type 2 R-beta-hydroxybutyrate dehydrogenase
Resolution	1.84 Å
Binding residue (original residue number in PDB)	A13 Q16 G17 I18 D37 I38 D58 V59 V81 G83 L104 Y147 K151 P177 T179 V180 T182 S184
Binding residue (residue number reindexed from 1)	A12 Q15 G16 I17 D36 I37 D57 V58 V80 G82 L103 Y146 K150 P176 T178 V179 T181 S183
Annotation score	4

Enzymatic activity

Catalytic site (original residue number in PDB)	S133 Y147 K151 R192
Catalytic site (residue number reindexed from 1)	S132 Y146 K150 R191
Enzyme Commision number	1.1.1.- 1.1.1.104: 4-oxoproline reductase. 1.1.1.30: 3-hydroxybutyrate dehydrogenase.

Gene Ontology

	Molecular Function
GO:0003858	3-hydroxybutyrate dehydrogenase activity
GO:0005515	protein binding
GO:0016491	oxidoreductase activity
GO:0016617	4-oxoproline reductase activity
GO:0016628	oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0051287	NAD binding

	Biological Process
GO:0006629	lipid metabolic process
GO:0006635	fatty acid beta-oxidation
GO:0006880	intracellular sequestering of iron ion
GO:0019290	siderophore biosynthetic process
GO:0030855	epithelial cell differentiation
GO:0042168	heme metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol
GO:0070062	extracellular exosome

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:2ag5, PDBe:2ag5, PDBj:2ag5
PDBsum	2ag5
PubMed	16380372
UniProt	Q9BUT1\|DHRS6_HUMAN Dehydrogenase/reductase SDR family member 6 (Gene Name=BDH2)

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