Structure of PDB 4m9d Chain A Binding Site BS01

Receptor Information
>4m9d Chain A (length=423) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSSVVVVGTQWGDEGKGKITDFLSEHAEVVARYQGGNNAGHTIVFGGVKY
KLHLIPSGIFYKEKICVIGNGLVVDPKALLEELKYLHDRGVSTDNLRVSN
RAHVILPYHLKQDELEEASKGDNKIGTTKKGIGPAYMDKAARIGIRMADL
LDREAFKEKLEQNLAQKNRLFEKMYDTEGFSVDEIFEEYFEYGQQIAQYV
CDTSVVLNDALDNNHRVLFEGAQGVMLDIDHGTYPFVTSSNPIAGGVTVG
TGVGPAKVTRVVGVCKAYTSRVGDGPFPTELHDEIGHQIREVGREYGTTT
GRPRRVGWFDSVVVRHARRVSGLTDLSLNSIDVLTGIPTLKICVAYKCDG
KVIDEVPANLNILAKCEPVCEELPGWTEDITGVRSLDELPENARKYVERV
SELTGIQLSMFSVGPDRNQTNIV
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4m9d Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m9d The Crystal structure of an adenylosuccinate synthetase from Bacillus anthracis str. Ames Ancestor in complex with AMP.
Resolution1.821 Å
Binding residue
(original residue number in PDB)		N38 G126 T127 T128 Q223 L227 V237 T238 V272 G273
Binding residue
(residue number reindexed from 1)		N38 G126 T127 T128 Q223 L227 V237 T238 V272 G273
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D13 K16 G40 H41 Q223
Catalytic site (residue number reindexed from 1) D13 K16 G40 H41 Q223
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:4m9d, PDBe:4m9d, PDBj:4m9d
PDBsum4m9d
PubMed
UniProtQ81JI9|PURA_BACAN Adenylosuccinate synthetase (Gene Name=purA)

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