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Receptor Information

>1xr3 Chain A (length=256) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAGV
EADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAELADE
LWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVHAA
PYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSDI
WEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVC
GGLGNY

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

1xr3 Chain A Residue 262 [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	1xr3 Structural analysis of actinorhodin polyketide ketoreductase: cofactor binding and substrate specificity.
Resolution	2.71 Å
Binding residue (original residue number in PDB)	G13 T15 S16 G17 I18 A37 R38 G39 C62 D63 V64 N90 A91 G92 S144 Y157 K161 G188 V190 T192 P193
Binding residue (residue number reindexed from 1)	G8 T10 S11 G12 I13 A32 R33 G34 C57 D58 V59 N85 A86 G87 S139 Y152 K156 G183 V185 T187 P188
Annotation score	4

Catalytic site (original residue number in PDB)	G17 N114 S144 Y157 K161 Y202
Catalytic site (residue number reindexed from 1)	G12 N109 S139 Y152 K156 Y197
Enzyme Commision number	1.3.1.-

	Molecular Function
GO:0016491	oxidoreductase activity

	Biological Process
GO:0008202	steroid metabolic process
GO:0017000	antibiotic biosynthetic process

PDB	RCSB:1xr3, PDBe:1xr3, PDBj:1xr3
PDBsum	1xr3
PubMed	15544323
UniProt	P16544\|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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Structure of PDB 1xr3 Chain A Binding Site BS01