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Structure of PDB 1cg1 Chain A Binding Site BS04

Receptor Information >1cg1 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] GNNVVVLGTQWGDEGQGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKT VLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLS EACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGD LFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSM VVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVAT GSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGAT TGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMP DGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIK RIEELTGVPIDIISTGPDRTETMILRDPFDA

Ligand information Ligand ID GDP InChI InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 InChIKey QGWNDRXFNXRZMB-UUOKFMHZSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Formula C10 H15 N5 O11 P2 Name GUANOSINE-5'-DIPHOSPHATE ChEMBL CHEMBL384759 DrugBank DB04315 ZINC ZINC000008215481 PDB chain 1cg1 Chain A Residue 432 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1cg1 Mechanistic implications from crystalline complexes of wild-type and mutant adenylosuccinate synthetases from Escherichia coli. Resolution 2.5 Å Binding residue (original residue number in PDB) D13 G15 Q16 G17 G40 H41 T42 K331 D333 S414 G416 P417 Binding residue (residue number reindexed from 1) D13 G15 Q16 G17 G40 H41 T42 K331 D333 S414 G416 P417 Annotation score 4

Enzymatic activity Catalytic site (original residue number in PDB) D13 Q16 G40 H41 Q224 Catalytic site (residue number reindexed from 1) D13 Q16 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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