Structure of PDB 6fm1 Chain B Binding Site BS01

Receptor Information
>6fm1 Chain B (length=343) Species: 1076759 (Vibrio phage phiVC8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNVDLVIDLQFGSTGKGLIAGYLAEKNGYDTVINANMPNAGHTYINAEG
RKWMHKVLPNGIVSPNLKRVMLGAGSVFSINRLMEEIEMSKDLLHDKVAI
LIHPMATVLDEEAHKKAEVGIATSIGSTGQGSMAAMVEKLQRDPTNNTIV
ARDVAQYDGRIAQYVCTVEEWDMALMASERILAEGAQGFSLSLNQEFYPY
CTSRDCTPARFLADMGIPLPMLNKVIGTARCHPIRVGGTSGGHYPDQEEL
TWEQLGQVPELTTVTKKVRRVFSFSFIQMQKAMWTCQPDEVFLNFCNYLS
PMGWQDIVHQIEVAAQSRYCDAEVKYLGFGPTFNDVELREDVM
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6fm1 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fm1 A third purine biosynthetic pathway encoded by aminoadenine-based viral DNA genomes.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G13 S14 G16 K17 A41 G42 H43 T44 N294 F295 N297 G330 P331
Binding residue
(residue number reindexed from 1)		G13 S14 G16 K17 A41 G42 H43 T44 N294 F295 N297 G330 P331
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S14 K17 G42 H43 Q187
Catalytic site (residue number reindexed from 1) S14 K17 G42 H43 Q187
Enzyme Commision number 6.3.4.25: 2-amino-2'-deoxyadenylo-succinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004019 adenylosuccinate synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
GO:0046040 IMP metabolic 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:6fm1, PDBe:6fm1, PDBj:6fm1
PDBsum6fm1
PubMed33926955
UniProtG3FFN6|PURZ_BPVC8 N6-succino-2-amino-2'-deoxyadenylate synthase (Gene Name=purZ)

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