Structure of PDB 6jp9 Chain B Binding Site BS01

Receptor Information
>6jp9 Chain B (length=296) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDPKKFIDEAVEEIKQQISDRKAIIALSGGVDSSVAAVLTHKAIGDKLTA
VFVDTGLMRKGEREEVEKTFRDKLGLNLIVVDAKDRFLNALKGVTDPEEK
RKIIGKLFIDVFEEIAEDIKAEVLVQGTIAPDWIHNVALPHGMVLEVVEP
LRELYKDEVRLLAKELGLPDSIVYRQPFPGPGLAVRVLGEVTEEKLNICR
EANAIVEEEVKKANLDKDLWQYFAVVLDCKATGVREYNWIVALRMVKSLD
AMTAHVPEIPFDLLKRISKRITSEIPNVARVVFDITDKPPATIEFE
Ligand information
Ligand IDXMP
InChIInChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1
InChIKeyDCTLYFZHFGENCW-UUOKFMHZSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
ACDLabs 10.04O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
FormulaC10 H14 N4 O9 P
NameXANTHOSINE-5'-MONOPHOSPHATE;
5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
ChEMBL
DrugBank
ZINC
PDB chain6jp9 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jp9 Mechanistic Insights into the Functioning of a Two-Subunit GMP Synthetase, an Allosterically Regulated, Ammonia Channeling Enzyme.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R102 P189 G190 P191 Q231 A265 K302 T306 I307 E308
Binding residue
(residue number reindexed from 1)		R101 P179 G180 P181 Q221 A251 K288 T292 I293 E294
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D33 K166
Catalytic site (residue number reindexed from 1) D32 K156
Enzyme Commision number 6.3.5.2: GMP synthase (glutamine-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003921 GMP synthase activity
GO:0003922 GMP synthase (glutamine-hydrolyzing) activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jp9, PDBe:6jp9, PDBj:6jp9
PDBsum6jp9
PubMed36040251
UniProtQ58531|GUAAB_METJA GMP synthase [glutamine-hydrolyzing] subunit B (Gene Name=guaAB)

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