Structure of PDB 2ofp Chain B Binding Site BS01

Receptor Information
>2ofp Chain B (length=294) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKITVLGCGALGQLWLTALCKQGHEVQGWLRVPQPYCSVNLVETDGSIF
NESLTANDPDFLATSDLLLVTLKAWQVSDAVKSLASTLPVTTPILLIHNG
MGTIEELQNIQQPLLMGTTTHAARRDGNVIIHVANGITHIGPARQQDGDY
SYLADILQTVLPDVAWHNNIRAELWRKLAVNCVINPLTAIWNCPNGELRH
HPQEIMQICEEVAAVIEREGHHTSAEDLRDYVMQVIDATAENISSMLQDI
RALRHTEIDYINGFLLRRARAHGIAVPENTRLFEMVKRKESEYE
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain2ofp Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ofp Crystal Structure of Escherichia coli Ketopantoate Reductase in a Ternary Complex with NADP+ and Pantoate Bound: SUBSTRATE RECOGNITION, CONFORMATIONAL CHANGE, AND COOPERATIVITY.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G9 A10 L11 L30 R31 L71 K72 Q75 H97 N98 T118 H120 A121 A122 R253 E256
Binding residue
(residue number reindexed from 1)		G10 A11 L12 L31 R32 L72 K73 Q76 H98 N99 T119 H121 A122 A123 R254 E257
Annotation score4
Binding affinityMOAD: Kd=9.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) K176
Catalytic site (residue number reindexed from 1) K177
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ofp, PDBe:2ofp, PDBj:2ofp
PDBsum2ofp
PubMed17229734
UniProtP0A9J4|PANE_ECOLI 2-dehydropantoate 2-reductase (Gene Name=panE)

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