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Structure of PDB 2fzg Chain C Binding Site BS01

Receptor Information >2fzg Chain C (length=310) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFE ASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVD AIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQG RLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILD MLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLR ASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALL ALVLNRDLVL

Ligand information Ligand ID EOB InChI InChI=1S/C10H14N2O8P2/c13-9(5-21(15,16)17)11-7-2-1-3-8(4-7)12-10(14)6-22(18,19)20/h1-4H,5-6H2,(H,11,13)(H,12,14)(H2,15,16,17)(H2,18,19,20) InChIKey BHGKTXYPXMTFLT-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O)=O)c1 ACDLabs 10.04 O=C(Nc1cccc(c1)NC(=O)CP(=O)(O)O)CP(=O)(O)O OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O Formula C10 H14 N2 O8 P2 Name {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID); 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID ChEMBL DrugBank ZINC ZINC000024799401 PDB chain 2fzg Chain C Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2fzg T-state Inhibitors of E. coli Aspartate Transcarbamoylase that Prevent the Allosteric Transition. Resolution 2.25 Å Binding residue (original residue number in PDB) S52 T53 R54 T55 R105 H134 Q137 T168 R229 Binding residue (residue number reindexed from 1) S52 T53 R54 T55 R105 H134 Q137 T168 R229 Annotation score 1 Binding affinity MOAD: Ki=420uM

Enzymatic activity Catalytic site (original residue number in PDB) R54 T55 K84 R105 H134 Q137 T228 P266 G292 Catalytic site (residue number reindexed from 1) R54 T55 K84 R105 H134 Q137 T228 P266 G292 Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.

Gene Ontology Molecular Function GO:0004070 aspartate carbamoyltransferase activity GO:0004088 carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity GO:0005515 protein binding GO:0016597 amino acid binding GO:0016740 transferase activity GO:0016743 carboxyl- or carbamoyltransferase activity GO:0042802 identical protein binding

	Biological Process
GO:0006207	'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221	pyrimidine nucleotide biosynthetic process
GO:0006520	amino acid metabolic process
GO:0006541	glutamine metabolic process
GO:0044205	'de novo' UMP biosynthetic process
GO:0070207	protein homotrimerization

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0009347	aspartate carbamoyltransferase complex

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