Structure of PDB 4uma Chain A Binding Site BS02

Receptor Information
>4uma Chain A (length=333) Species: 122586 (Neisseria meningitidis MC58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIH
DPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLD
GTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGA
RTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTK
AGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMI
DCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPE
VYGKSITDACIGWGATEELLALLAGANKKRMAR
Ligand information
Ligand IDGZ3
InChIInChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
InChIKeyXGDAHZFVQMTYCT-NSCUHMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=C/[P](O)(O)=O)\C(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\P(=O)(O)O)/C(=O)O
OpenEye OEToolkits 1.7.6CC(=CP(=O)(O)O)C(=O)O
CACTVS 3.385CC(=C[P](O)(O)=O)C(O)=O
ACDLabs 12.01O=P(O)(O)\C=C(\C(=O)O)C
FormulaC4 H7 O5 P
Name(E)-2-METHYL-3-PHOSPHONOACRYLATE
ChEMBLCHEMBL1818156
DrugBank
ZINC
PDB chain4uma Chain A Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uma Structural Analysis of Substrate-Mimicking Inhibitors in Complex with Neisseria Meningitidis 3-Deoxy-D-Arabino-Heptulosonate 7-Phosphate Synthase - the Importance of Accommodating the Active Site Water.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R94 K99 G165 A166 R167 K188 R236 H270
Binding residue
(residue number reindexed from 1)		R78 K83 G149 A150 R151 K172 R220 H254
Annotation score1
Binding affinityMOAD: Ki=3.9uM
PDBbind-CN: -logKd/Ki=5.41,Ki=3.9uM
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009058 biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate 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:4uma, PDBe:4uma, PDBj:4uma
PDBsum4uma
PubMed25245459
UniProtQ9K169

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