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Structure of PDB 2o0x Chain A Binding Site BS01

Receptor Information

>2o0x Chain A (length=424) Species: 1773 (Mycobacterium tuberculosis)

MKTWPAPTAPTPVRATVTVPGSKSQTNRALVLAALAAAQGRGASTISGAL
RSRDTELMLDALQTLGLRVDGVGSELTVSGRIEPGPGARVDCGLAGTVLR
FVPPLAALGSVPVTFDGDQQARGRPIAPLLDALRELGVAVDGTGLPFRVR
GNGSLAGGTVAIDASASSQFVSGLLLSAASFTDGLTVQHTGSSLPSAPHI
AMTAAMLRQAGVDIDDSTPNRWQVRPGPVAARRWDIEPDLTNAVAFLSAA
VVSGGTVRITGWPRVSVQPADHILAILRQLNAVVIHADSSLEVRGPTGYD
GFDVDLRAVGELTPSVAALAALASPGSVSRLSGIAHLRGHETDRLAALST
EINRLGGTCRETPDGLVITATPLRPGIWRAYADHRMAMAGAIIGLRVAGV
EVDDIAATTKTLPEFPRLWAEMVG

Ligand information

• Ligand ID: SKP
• InChI: InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1
• InChIKey: QUQKBSPZUVNKIF-JQCUSGDOSA-N
• SMILES:
  CACTVS 3.341: C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O
  ACDLabs 10.04: O=C(O)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O
  CACTVS 3.341: C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O
• Formula: C10 H16 O14 P2
• Name: 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID;
  5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE
• DrugBank: DB03116
• ZINC: ZINC000016052263
• PDB chain: 2o0x Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2o0x Complexes of 3-PHOSPHOSHIKIMATE 1-CARBOXYVINYLTRANSFERASE
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): K23 S24 R28 G96 R124 S167 S168 Q169 S196 H199 E311 H340 E341 R344 R385 K410
• Binding residue (residue number reindexed from 1): K23 S24 R28 G96 R124 S167 S168 Q169 S196 H199 E311 H340 E341 R344 R385 K410
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): D54 L94 E311 E341 H384 R385 K410
• Catalytic site (residue number reindexed from 1): D54 L94 E311 E341 H384 R385 K410
• Enzyme Commision number: 2.5.1.19: 3-phosphoshikimate 1-carboxyvinyltransferase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0003866 3-phosphoshikimate 1-carboxyvinyltransferase activity
• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

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
• GO:0005829 cytosol
• GO:0005886 plasma membrane

External links

• PDB: RCSB:2o0x, PDBe:2o0x, PDBj:2o0x
• PDBsum: 2o0x
• UniProt: P9WPY5|AROA_MYCTU 3-phosphoshikimate 1-carboxyvinyltransferase (Gene Name=aroA)

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