Structure of PDB 1oz0 Chain B Binding Site BS01

Receptor Information

>1oz0 Chain B (length=590) Species: 9031 (Gallus gallus)

RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVS
DLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCN
LYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYS
SVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVS
QLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKE
LKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASA
YARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALK
ILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKN
IVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRI
HCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGED
EDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAK
RIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHH

Ligand information

• Ligand ID: MS1
• InChI: InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1
• InChIKey: XRZABKCMPVBQFX-UGTLBTQMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)\C=C\c4c(ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)C=Cc4c(ncn4C5C(C(C(O5)COP(=O)(O)O)O)O)C(=O)N
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)N(C(=O)\C=C\c2c(ncn2C3OC(C(O)C3O)COP(=O)(O)O)C(=O)N)Cc5nc4c(N=C(N)NC4=O)cc5)CCC(=O)O
  CACTVS 3.341: NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1C=CC(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O
• Formula: C32 H34 N9 O15 P
• Name: 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID;
  BETA-DADF;
  MSA;
  MULTISUBSTRATE ADDUCT INHIBITOR
• DrugBank: DB04057
• ZINC: ZINC000098209190
• PDB chain: 1oz0 Chain A Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1oz0 Structure of Avian AICAR Transformylase with a Multisubstrate Adduct Inhibitor beta-DADF Identifies the Folate Binding Site.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y209 I239 K267 M313 F316 G317 D340
• Binding residue (residue number reindexed from 1): Y206 I236 K264 M310 F313 G314 D337
• Annotation score: 1
• Binding affinity: MOAD: Kd=20nM
  PDBbind-CN: -logKd/Ki=7.70,Kd=20nM

Enzymatic activity

• Catalytic site (original residue number in PDB): K267 H268 N432 H593
• Catalytic site (residue number reindexed from 1): K264 H265 N429 H590
• Enzyme Commision number: 2.1.2.3: phosphoribosylaminoimidazolecarboxamide formyltransferase.
  3.5.4.10: IMP cyclohydrolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0003937 IMP cyclohydrolase activity
• GO:0004643 phosphoribosylaminoimidazolecarboxamide formyltransferase activity
• GO:0016740 transferase activity
• GO:0016787 hydrolase activity
• GO:0042803 protein homodimerization activity

Biological Process

• GO:0006164 purine nucleotide biosynthetic process
• GO:0006189 'de novo' IMP biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:1oz0, PDBe:1oz0, PDBj:1oz0
• PDBsum: 1oz0
• PubMed: 12974624
• UniProt: P31335|PUR9_CHICK Bifunctional purine biosynthesis protein ATIC (Gene Name=ATIC)