Structure of PDB 8upp Chain I Binding Site BS04

Receptor Information
>8upp Chain I (length=327) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITVYYDKDCDLNLIKSKKVAIIGFGSQGHAHAMNLRDNGVNVTIGLREGS
VSAVKAKNAGFEVMSVSEASKIADVIMILAPDEIQADIFNVEIKPNLSEG
KAIAFAHGFNIHYGQIVVPKGVDVIMIAPKAPGHTVRNEFTLGGGTPCLI
AIHQDESKNAKNLALSYASAIGGGRTGIIETTFKAETETDLFGEQAVLCG
GLSALIQAGFETLVEAGYEPEMAYFECLHEMKLIVDLIYQGGIADMRYSI
SNTAEYGDYITGPKIITEETKKAMKGVLKDIQNGVFAKDFILERRAGFAR
MHAERKNMNDSLIEKTGRNLRAMMPWI
Ligand information
Ligand IDX9W
InChIInChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)/t4-/m1/s1
InChIKeyUTDPHALOLFEIHB-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CP(=O)(C)C(C(=O)O)O
CACTVS 3.385C[P](C)(=O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7CP(=O)(C)[C@H](C(=O)O)O
ACDLabs 12.01O=C(O)C(O)P(C)(C)=O
CACTVS 3.385C[P](C)(=O)[CH](O)C(O)=O
FormulaC4 H9 O4 P
Name(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain8upp Chain J Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8upp Mapping of the Reaction Trajectory catalyzed by Class I Ketol-Acid Reductoisomerase
Resolution1.78 Å
Binding residue
(original residue number in PDB)		E232 I252 S253 A256
Binding residue
(residue number reindexed from 1)		E230 I250 S251 A254
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8upp, PDBe:8upp, PDBj:8upp
PDBsum8upp
PubMed
UniProtQ9PHN5|ILVC_CAMJE Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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