Structure of PDB 5w3k Chain B Binding Site BS02
Receptor Information
>5w3k Chain B (length=326) Species:
1280
(Staphylococcus aureus) [
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TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLKDNGYDVVIGIRPGR
SFDKAKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHN
ALAFAHGFNIHFGVIQPPADVDVFLVAPKGPGHLVRRTFVEGSAVPSLFG
IQQDASGQARNIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGG
VSKLIQSGFETLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSIS
NTAEFGDYVSGPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEF
YKLREEQHGHQIEKVGRELREMMPFI
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
5w3k Chain A Residue 406 [
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Receptor-Ligand Complex Structure
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PDB
5w3k
Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity.
Resolution
1.589 Å
Binding residue
(original residue number in PDB)
I250 S251
Binding residue
(residue number reindexed from 1)
I249 S250
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
K130 D190 E194
Catalytic site (residue number reindexed from 1)
K129 D189 E193
Enzyme Commision number
1.1.1.86
: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004455
ketol-acid reductoisomerase activity
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
GO:0050661
NADP binding
Biological Process
GO:0008652
amino acid biosynthetic process
GO:0009082
branched-chain amino acid biosynthetic process
GO:0009097
isoleucine biosynthetic process
GO:0009099
L-valine biosynthetic process
Cellular Component
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5w3k
,
PDBe:5w3k
,
PDBj:5w3k
PDBsum
5w3k
PubMed
28975665
UniProt
Q2FWK4
|ILVC_STAA8 Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)
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