Structure of PDB 4umc Chain D Binding Site BS02

Receptor Information
>4umc Chain D (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 IDPEQ
InChIInChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1
InChIKeyCSZRNWHGZPKNKY-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](O[P](O)(O)=O)C(O)=O
CACTVS 3.341C[CH](O[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(OP(=O)(O)O)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)OP(=O)(O)O
FormulaC3 H7 O6 P
NameL-PHOSPHOLACTATE
ChEMBLCHEMBL1235229
DrugBank
ZINCZINC000006486927
PDB chain4umc Chain D Residue 1352 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4umc 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.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		R94 K99 R167 K188 R236 H270
Binding residue
(residue number reindexed from 1)		R78 K83 R151 K172 R220 H254
Annotation score1
Binding affinityMOAD: Ki=360uM
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:4umc, PDBe:4umc, PDBj:4umc
PDBsum4umc
PubMed25245459
UniProtQ9K169

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