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Receptor Information

>4ol9 Chain A (length=297) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HMIATGIALVGPGAVGTTVAALLHKAGYSPLLCGHTPRAGIELRRDGADP
IVVPGPVHTSPREVAGPVDVLILAVKATQNDAARPWLTRLCDERTVVAVL
QNGVEQVEQVQPHCPSSAVVPAIVWCSAETQPQGWVRLRGEAALVVPTGP
AAEQFAGLLRGAGATVDCDPDFTTAAWRKLLVNALAGFMVLSGRRSAMFR
RDDVAALSRRYVAECLAVARAEGARLDDDVVDEVVRLVRSAPQDMGTSML
ADRAAHRPLEWDLRNGVIVRKARAHGLATPISDVLVPLLAAASDGPG

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

4ol9 Chain A 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	4ol9 Crystal Structure of putative 2-dehydropantoate 2-reductase PanE from Mycobacterium tuberculosis complexed with NADP and oxamate
Resolution	1.85 Å
Binding residue (original residue number in PDB)	G9 P10 G11 A12 V13 G32 H33 T34 A72 V73 K74 Q77 A80 W84 L98 Q99 N100 V122 C124 A126 R255 E258
Binding residue (residue number reindexed from 1)	G11 P12 G13 A14 V15 G34 H35 T36 A74 V75 K76 Q79 A82 W86 L100 Q101 N102 V124 C126 A128 R257 E260
Annotation score	4

Catalytic site (original residue number in PDB)	K177
Catalytic site (residue number reindexed from 1)	K179
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:0050661	NADP binding

	Biological Process
GO:0015940	pantothenate biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:4ol9, PDBe:4ol9, PDBj:4ol9
PDBsum	4ol9
PubMed
UniProt	P9WIL1\|PANE_MYCTU 2-dehydropantoate 2-reductase (Gene Name=Rv2573)

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Structure of PDB 4ol9 Chain A Binding Site BS01