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Receptor Information

>1yjq Chain A (length=293) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKITVLGCGALGQLWLTALCKQGHEVQGWLRVPQPYCSVNLVETDGSIFN
ESLTANDPDFLATSDLLLVTLKAWQVSDAVKSLASTLPVTTPILLIHNGM
GTIEELQNIQQPLLMGTTTHAARRDGNVIIHVANGITHIGPARQQDGDYS
YLADILQTVLPDVAWHNNIRAELWRKLAVNCVINPLTAIWNCPNGELRHH
PQEIMQICEEVAAVIEREGHHTSAEDLRDYVMQVIDATAENISSMLQDIR
ALRHTEIDYINGFLLRRARAHGIAVPENTRLFEMVKRKESEYE

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

1yjq Chain A Residue 501 [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	1yjq The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound.
Resolution	2.09 Å
Binding residue (original residue number in PDB)	G9 A10 L11 L30 R31 L71 Q75 H97 N98 T118 A121 A122 E256
Binding residue (residue number reindexed from 1)	G9 A10 L11 L30 R31 L71 Q75 H97 N98 T118 A121 A122 E256
Annotation score	4
Binding affinity	MOAD: Kd=6.5uM

Catalytic site (original residue number in PDB)	K176
Catalytic site (residue number reindexed from 1)	K176
Enzyme Commision number	1.1.1.169: 2-dehydropantoate 2-reductase.

	Molecular Function
GO:0008677	2-dehydropantoate 2-reductase activity
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661	NADP binding

	Biological Process
GO:0015940	pantothenate biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:1yjq, PDBe:1yjq, PDBj:1yjq
PDBsum	1yjq
PubMed	15966718
UniProt	P0A9J4\|PANE_ECOLI 2-dehydropantoate 2-reductase (Gene Name=panE)

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Structure of PDB 1yjq Chain A Binding Site BS01