Structure of PDB 4ewn Chain D Binding Site BS01

Receptor Information
>4ewn Chain D (length=243) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAKRIIACLDVKDGRVVKGTNFENLRDSGDPVELGKFYSEIGIDELVFLD
ITKTMLELVEKVAEQIDIPFTVGGGIHDFETASELILRGADKVSINTAAV
ENPSLITQIAQTFGSQAVVVAIVAKRVDGEFMVFTYSGKKNTGILLRDWV
VEVEKRGAGEILLTSIDRVGTKSGYDTEMIRFVRPLTTLPIIASGGAGKM
EHFLEAFLAGADAALAASVFHFREIDVRELKEYLKKHGVNVRL
Ligand information
Ligand ID0VR
InChIInChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11-/m0/s1
InChIKeyAULMJMUNCOBRHC-AXFHLTTASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
CACTVS 3.370O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.370O[C@@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
FormulaC12 H18 N O9 P
Name1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphate;
1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribitol
ChEMBL
DrugBank
ZINCZINC000002047809
PDB chain4ewn Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ewn A sugar isomerization reaction established on various (beta-alpha)8-barrel scaffolds is based on substrate-assisted catalysis
Resolution1.903 Å
Binding residue
(original residue number in PDB)		V130 G177 S201 G202 G203 L222 A223 A224 S225
Binding residue
(residue number reindexed from 1)		V123 G170 S194 G195 G196 L215 A216 A217 S218
Annotation score1
Binding affinityMOAD: Kd=0.2uM
PDBbind-CN: -logKd/Ki=6.70,Kd=0.2uM
Enzymatic activity
Enzyme Commision number 4.3.2.10: imidazole glycerol-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000107 imidazoleglycerol-phosphate synthase activity
GO:0005515 protein binding
GO:0016829 lyase activity
Biological Process
GO:0000105 L-histidine 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:4ewn, PDBe:4ewn, PDBj:4ewn
PDBsum4ewn
PubMed23109729
UniProtQ9X0C6|HIS6_THEMA Imidazole glycerol phosphate synthase subunit HisF (Gene Name=hisF)

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