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Receptor Information

>7yb1 Chain C (length=248) Species: 2979285 (Cercospora sp. JNU001) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVVDE
IKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFGHL
KDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFSVP
KHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQPE
ERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKVLTVDGGAA

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

7yb1 Chain C Residue 301 [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	7yb1 Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Resolution	3.3 Å
Binding residue (original residue number in PDB)	G23 R26 A48 S50 A73 D74 N101 S102 L124 T149 Y165 K169 G196 G197 T198 T200 M202
Binding residue (residue number reindexed from 1)	G13 R16 A38 S40 A63 D64 N91 S92 L114 T139 Y155 K159 G186 G187 T188 T190 M192
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity
GO:0016614	oxidoreductase activity, acting on CH-OH group of donors

PDB	RCSB:7yb1, PDBe:7yb1, PDBj:7yb1
PDBsum	7yb1
PubMed	36681664
UniProt	A0A2G5I2X5

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Structure of PDB 7yb1 Chain C Binding Site BS01