Structure of PDB 6k1r Chain A Binding Site BS02

Receptor Information
>6k1r Chain A (length=305) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMTWHILGAGSLGSLWAARLGRAGLPVRLILRDRQRLRRYQQAGGLSLV
EDGQASLYPIAAETPDGGQPIQRLLLACKAYDAEEAASSVAHRLAGNAEL
LLLQNGLGSQQAVAARLPRSRCLFASSTEGAFRDGDFRVVFAGRGHTWLG
DPRDTNAPAWLTQLSQAGIPHSWSDDILERLWRKLALNCAINPLTVLHDC
RNGGLRQHPEEIAALCDELGQLLHASGYDAAARSLLEDVRAVIDATAANY
SSMHQDVTRGRRTEIGYLLGYACQHGQRLGLPLPRLGTLLARLQAHLRQR
GLPDR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6k1r Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k1r Crystallographic and biophysical analyses of Pseudomonas aeruginosa ketopantoate reductase: Implications of ligand induced conformational changes in cofactor recognition.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G7 A8 G9 S10 L11 R31 C76 K77 D80 A84 L101 N103 E127 G128 A129 R131 E262
Binding residue
(residue number reindexed from 1)		G9 A10 G11 S12 L13 R33 C78 K79 D82 A86 L103 N105 E129 G130 A131 R133 E264
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.169: 2-dehydropantoate 2-reductase.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6k1r, PDBe:6k1r, PDBj:6k1r
PDBsum6k1r
PubMed34757166
UniProtQ9HW09|PANE_PSEAE 2-dehydropantoate 2-reductase (Gene Name=panE)

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