Structure of PDB 1xag Chain A Binding Site BS02

Receptor Information
>1xag Chain A (length=353) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLQTTYPSNNYPIYVEHGAIKYIGTYLNQFDQSFLLIDEYVNQYFANKF
DDILSYENVHKVIIPAGEKTKTFEQYQETLEYILSHHVTRNTAIIAVGGG
ATGDFAGFVAATLLRGVHFIQVPTTILAHDSSVGGKVGINSKQGKNLIGA
FYRPTAVIYDLDFLKTLPFKQILSGYAEVYKHALLNGESATQDIEQHFKD
REILQSLNGMDKYIAKGIETKLDIVVADEKEQGVRKFLNLGHTFGHAVEY
YHKIPHGHAVMVGIIYQFIVANALFDSKHDISHYIQYLIQLGYPLDMITD
LDFETLYQYMLSDKKNDKQGVQMVLMRQFGDIVVQHVDQLTLQHACEQLK
TYF
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1xag Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xag Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D39 Y41 V42 Y45 E68 K71 G99 G100 A101 D104 T124 T125 L127 D130 S131 K136 K145 T166 L167 Q171 H256
Binding residue
(residue number reindexed from 1)		D39 Y41 V42 Y45 E68 K71 G99 G100 A101 D104 T124 T125 L127 D130 S131 K136 K145 T166 L167 Q171 H256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R115 K136 E178 K221 E231 R235 N239 H242 H246 H256
Catalytic site (residue number reindexed from 1) R115 K136 E178 K221 E231 R235 N239 H242 H246 H256
Enzyme Commision number 4.2.3.4: 3-dehydroquinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003856 3-dehydroquinate synthase activity
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid 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:1xag, PDBe:1xag, PDBj:1xag
PDBsum1xag
PubMed15465043
UniProtQ6GGU4|AROB_STAAR 3-dehydroquinate synthase (Gene Name=aroB)

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