Structure of PDB 5k7x Chain B Binding Site BS02

Receptor Information
>5k7x Chain B (length=337) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSVIVVGGQWGDEGKGSIVAYLSLHDEPEIIARGGVGTNAGHSVVINGKK
YAVRQIPTGFMQTKARLLIGAGVLVDPEVFFHELEQLKDFNVKDRVGIDY
RCAIIEEKHKQLDRTNGYLHGKIGTTGSGCGPANADRVMRKAKQAKDVKE
LEPYLTDVAQEINDALDEGSLVLVEGTQGFGLSLYYGTYPYVTSKDVTAS
SVAADVGIGPTRVDEVIVVFKSFPTRVGAGPFPTEMPMEEADRLGLVEYG
TVTGRRRRVGWFDFEMARYSARINGATMLAVTMLDKYDKEAFGVTDYDKL
PRKAKEFIEEIEERVGVPVGLIKTGPELEHIIDRRDT
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 chain5k7x 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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PDB5k7x Crystal structure of hypothetical adenylosuccinate synthetase, PH0438 from Pyrococcus horikoshii OT3
Resolution2.803 Å
Binding residue
(original residue number in PDB)		D13 N40 T126 T127 Q179 L183 T194 V228
Binding residue
(residue number reindexed from 1)		D12 N39 T125 T126 Q178 L182 T193 V227
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D13 K16 G42 H43 Q179
Catalytic site (residue number reindexed from 1) D12 K15 G41 H42 Q178
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:5k7x, PDBe:5k7x, PDBj:5k7x
PDBsum5k7x
PubMed
UniProtO58187|PURA_PYRHO Adenylosuccinate synthetase (Gene Name=purA)

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