Structure of PDB 6tnh Chain A Binding Site BS01

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 IDDGP
InChIInChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyLTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O7 P
Name2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL477487
DrugBankDB04457
ZINCZINC000001730395
PDB chain6tnh Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		N40 A41 S127 T128 Q187 L191 C201 T202 V236
Binding residue
(residue number reindexed from 1)		N42 A43 S129 T130 Q189 L193 C203 T204 V238
Annotation score4
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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