Structure of PDB 1lny Chain B Binding Site BS03

Receptor Information
>1lny Chain B (length=431) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AATGSRVTVVLGAQWGDEGKGKVVDLLATDADIVSRCQGGNNAGHTVVVD
GKEYDFHLLPSGIINTKAVSFIGNGVVIHLPGLFEEAEKNEKKGLKDWEK
RLIISDRAHLVFDFHQAVDGLQEVQRQAQEGKNIGTTKKGIGPTYSSKAA
RTGLRICDLLSDFDEFSARFKNLAHQHQSMFPTLEIDVEGQLKRLKGFAE
RIRPMVRDGVYFMYEALHGPPKKVLVEGANAALLDIDFGTYPFVTSSNCT
VGGVCTGLGIPPQNIGDVYGVVKAYTTRVGIGAFPTEQINEIGDLLQNRG
HEWGVTTGRKRRCGWLDLMILRYAHMVNGFTALALTKLDILDVLSEIKVG
ISYKLNGKRIPYFPANQEILQKVEVEYETLPGWKADTTGARKWEDLPPQA
QSYVRFVENHMGVAVKWVGVGKSRESMIQLF
Ligand information
Ligand IDIMO
InChIInChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyRXRZOKQPANIEDW-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
ACDLabs 10.04O=P(O)(O)Oc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(c(n1)OP(=O)(O)O)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
OpenEye OEToolkits 1.5.0c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
FormulaC10 H14 N4 O11 P2
Name6-O-PHOSPHORYL INOSINE MONOPHOSPHATE
ChEMBL
DrugBankDB03510
ZINC
PDB chain1lny Chain B Residue 1455 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lny IMP, GTP, and 6-phosphoryl-IMP complexes of recombinant mouse muscle adenylosuccinate synthetase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W41 G42 D43 K46 A69 G70 H71 T162 T163 N256 L260 T271 V305 G306
Binding residue
(residue number reindexed from 1)		W15 G16 D17 K20 A43 G44 H45 T136 T137 N230 L234 T245 V279 G280
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D43 K46 G70 H71 N256
Catalytic site (residue number reindexed from 1) D17 K20 G44 H45 N230
Enzyme Commision number 6.3.4.4: adenylosuccinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004019 adenylosuccinate synthase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006163 purine nucleotide metabolic process
GO:0006164 purine nucleotide biosynthetic process
GO:0006167 AMP biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
GO:0044209 AMP salvage
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lny, PDBe:1lny, PDBj:1lny
PDBsum1lny
PubMed12004071
UniProtP28650|PURA1_MOUSE Adenylosuccinate synthetase isozyme 1 (Gene Name=Adss1)

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