Structure of PDB 1cg4 Chain A Binding Site BS02

Receptor Information
>1cg4 Chain A (length=431) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKT
VLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLS
EACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGD
LFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSM
VVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVAT
GSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGAT
TGLRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMP
DGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIK
RIEELTGVPIDIISTGPDRTETMILRDPFDA
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 chain1cg4 Chain A Residue 440 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cg4 Mechanistic implications from crystalline complexes of wild-type and mutant adenylosuccinate synthetases from Escherichia coli.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G12 D13 K16 G40 G127 T128 T129 A223 Q224 V238 T239 V273
Binding residue
(residue number reindexed from 1)		G12 D13 K16 G40 G127 T128 T129 A223 Q224 V238 T239 V273
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D13 K16 G40 H41 Q224
Catalytic site (residue number reindexed from 1) D13 K16 G40 H41 Q224
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
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006974 DNA damage response
GO:0015949 nucleobase-containing small molecule interconversion
GO:0044208 'de novo' AMP biosynthetic process
GO:0046040 IMP metabolic process
GO:0046086 adenosine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
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:1cg4, PDBe:1cg4, PDBj:1cg4
PDBsum1cg4
PubMed10346917
UniProtP0A7D4|PURA_ECOLI Adenylosuccinate synthetase (Gene Name=purA)

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