Structure of PDB 6rm2 Chain A Binding Site BS02

Receptor Information
>6rm2 Chain A (length=343) Species: 1076759 (Vibrio phage phiVC8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MENVDLVIDLQFGSTGKGLIAGYLAEKNGYDTVINANMPNAGHTYINAEG
RKWMHKVLPNGIVSPNLKRVMLGAGSVFSINRLMEEIEMSKDLLHDKVAI
LIHPMATVLDEEAHKKAEVGIATSIGSTGQGSMAAMVEKLQRDPTNNTIV
ARDVAQYDGRIAQYVCTVEEWDMALMASERILAEGAQGFSLSLNQEFYPY
CTSRDCTPARFLADMGIPLPMLNKVIGTARCHPIRVGGTSGGHYPDQEEL
TWEQLGQVPELTTVTKKVRRVFSFSFIQMQKAMWTCQPDEVFLNFCNYLS
PMGWQDIVHQIEVAAQSRYCDAEVKYLGFGPTFNDVELREDVM
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain6rm2 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rm2 Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, IMP, Magnesium at 2.5 Angstrom resolution
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S14 N40 S127 T128 Q187 L191 C201 T202 V236
Binding residue
(residue number reindexed from 1)		S14 N40 S127 T128 Q187 L191 C201 T202 V236
Annotation score3
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:6rm2, PDBe:6rm2, PDBj:6rm2
PDBsum6rm2
PubMed
UniProtG3FFN6|PURZ_BPVC8 N6-succino-2-amino-2'-deoxyadenylate synthase (Gene Name=purZ)

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