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Receptor Information

>4e5m Chain B (length=328) Species: 316 (Stutzerimonas stutzeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MLPKLVITHRVHEEILQLLAPHCELITNQTDSTLTREEILRRCRDAQAMM
AFMPDRVDADFLQACPELRVIGCALKGFDNFDVDACTARGVWLTFVPDLL
TVPTAELAIGLAVGLGRHLRAADAFVRSGQFRGWQPRFYGTGLDNATVGF
LGMGAIGLAMADRLQGWGATLQYHARKALDTQTEQRLGLRQVACSELFAS
SDFILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAAL
ERGQLGGYAADVFEMEDWARADRPQQIDPALLAHPNTLFTPHIGSAVRAV
RLEIERCAAQNILQALAGERPINAVNRL

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

4e5m Chain B Residue 800 [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	4e5m Crystal structures of phosphite dehydrogenase provide insights into nicotinamide cofactor regeneration.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	K76 G77 L100 T104 G154 A155 I156 R176 K177 L208 P209 P235 C236 R237 H292 G294
Binding residue (residue number reindexed from 1)	K76 G77 L100 T104 G154 A155 I156 R176 K177 L208 P209 P235 C236 R237 H292 G294
Annotation score	3

Catalytic site (original residue number in PDB)	L100 R237 D261 E266 H292
Catalytic site (residue number reindexed from 1)	L100 R237 D261 E266 H292
Enzyme Commision number	1.20.1.1: phosphonate dehydrogenase.

	Molecular Function
GO:0008465	hydroxypyruvate reductase (NADH) activity
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030267	glyoxylate reductase (NADPH) activity
GO:0050609	phosphonate dehydrogenase activity
GO:0051287	NAD binding

	Cellular Component
GO:0005829	cytosol

PDB	RCSB:4e5m, PDBe:4e5m, PDBj:4e5m
PDBsum	4e5m
PubMed	22564171
UniProt	O69054\|PTXD_STUST Phosphonate dehydrogenase (Gene Name=ptxD)

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Structure of PDB 4e5m Chain B Binding Site BS01