Structure of PDB 6jrq Chain C Binding Site BS01

Receptor Information
>6jrq Chain C (length=407) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGIAIIGAQWGDEGKGKVVDVLAREADYVIRYQGGANAGHTVVAEGKVFK
LNLLPSGVIHPHAVNVLGDGMVIDPFRFQEEVEGLRKEGFDPKILVSERA
HLVLPHHKHVESRHNFVGTTGRGIGPAYSDRARRVGIRAGDLLDEATLRE
RVRRLLAEKPNSTREAGWDTEEKALADLHRMREILSPYIADTGSLLREAW
RKGKRLLFEGAQATLLDLNYGTYPYVTSSHPTVGGILVGTGLSHKAITKV
YGVAKAYTTRVGEGPFPTELQGELAHHLREKGGEYGTTTGRPRRVGWLDL
VALRYACEVNGFDGLVLTKLDVLSGLEKVKVAVEYLDGARPGEASPEAVR
YLELPGWGDLSHVKRREDLPANLLRYLELVEEHTGVPVVLFSTSPRREDT
FGAVSWV
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 chain6jrq Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jrq Crystal structure of adenylosuccinate synthetase, PurA, from Thermus thermophilus HB8
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D13 N38 T120 T121 Q213 L217 V227 T228 V262
Binding residue
(residue number reindexed from 1)		D12 N37 T119 T120 Q212 L216 V226 T227 V261
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D13 K16 G40 H41 Q213
Catalytic site (residue number reindexed from 1) D12 K15 G39 H40 Q212
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:0005525 GTP 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:6jrq, PDBe:6jrq, PDBj:6jrq
PDBsum6jrq
PubMed
UniProtQ5SLS1|PURA_THET8 Adenylosuccinate synthetase (Gene Name=purA)

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