Structure of PDB 6tnh Chain A Binding Site BS02

Receptor Information
>6tnh Chain A (length=345) Species: 1076759 (Vibrio phage phiVC8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMENVDLVIDLQFGSTGKGLIAGYLAEKNGYDTVINANMPNAGHTYINA
EGRKWMHKVLPNGIVSPNLKRVMLGAGSVFSINRLMEEIEMSKDLLHDKV
AILIHPMATVLDEEAHKKAEVGIATSIGSTGQGSMAAMVEKLQRDPTNNT
IVARDVAQYDGRIAQYVCTVEEWDMALMASERILAEGAQGFSLSLNQEFY
PYCTSRDCTPARFLADMGIPLPMLNKVIGTARCHPIRVGGTSGGHYPDQE
ELTWEQLGQVPELTTVTKKVRRVFSFSFIQMQKAMWTCQPDEVFLNFCNY
LSPMGWQDIVHQIEVAAQSRYCDAEVKYLGFGPTFNDVELREDVM
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain6tnh Chain A Residue 406 [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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PDB6tnh A third purine biosynthetic pathway encoded by aminoadenine-based viral DNA genomes.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		G13 S14 G16 K17 G18 A41 G42 H43 T44 Q187 N294 F295 N297 G330 P331
Binding residue
(residue number reindexed from 1)		G15 S16 G18 K19 G20 A43 G44 H45 T46 Q189 N296 F297 N299 G332 P333
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S14 K17 G42 H43 Q187
Catalytic site (residue number reindexed from 1) S16 K19 G44 H45 Q189
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:6tnh, PDBe:6tnh, PDBj:6tnh
PDBsum6tnh
PubMed33926955
UniProtG3FFN6|PURZ_BPVC8 N6-succino-2-amino-2'-deoxyadenylate synthase (Gene Name=purZ)

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