Structure of PDB 3hwr Chain A Binding Site BS01

Receptor Information
>3hwr Chain A (length=299) Species: 264198 (Cupriavidus pinatubonensis JMP134) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVAIMGAGAVGCYYGGMLARAGHEVILIARPQHVQAIEATGLRLETQSF
DEQVKVSASSDPSAVQGADLVLFCVKSTDTQSAALAMKPALAKSALVLSL
QNGVENADTLRSLLEQEVAAAVVYVATEMAGPGHVRHHGRGELVIEPTSH
GANLAAIFAAAGVPVETSDNVRGALWAKLILNCAYNALSAITQLPYGRLV
RGEGVEAVMRDVMEECFAVARAEGVKLPDDVALAIRRIAETMPRQSSSTA
QDLARGKRSEIDHLNGLIVRRGDALGIPVPANRVLHALVRLIEDKQQHG
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3hwr Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hwr Crystal structure of PanE/ApbA family ketopantoate reductase (YP_299159.1) from Ralstonia eutropha JMP134 at 2.15 A resolution
Resolution2.15 Å
Binding residue
(original residue number in PDB)		M6 G7 G9 A10 V11 R31 Q101 N102 V125 A126 T127 E260
Binding residue
(residue number reindexed from 1)		M6 G7 G9 A10 V11 R31 Q101 N102 V125 A126 T127 E260
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K178
Catalytic site (residue number reindexed from 1) K178
Enzyme Commision number 1.1.1.169: 2-dehydropantoate 2-reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008677 2-dehydropantoate 2-reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hwr, PDBe:3hwr, PDBj:3hwr
PDBsum3hwr
PubMed
UniProtQ46RB9

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