Structure of PDB 7lgj Chain D Binding Site BS04

Receptor Information
>7lgj Chain D (length=869) Species: 1147 (Synechocystis sp. PCC 6714) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILKTLTLRGPNYWSIRRKKLIVMRLDLEDLAERPSNSIPGFYEGLIKV
LPSLVEHFCSPGYQGGFLERVKEGTYMGHIVEHVALELQELVGMTAGFGR
TRETSTPGVYNVVYEYVDEQAGRYAGRAAVRLCRSLVDTGDYPRLELEKD
LEDLRDLGANSALGPSTETIVTEAEARKIPWMLLSARAMVQLGYGVYQQR
IQATLSSHSGILGVELACDKEGTKTILQDAGIPVPRGTTIQYFDDLEEAI
NDVGGYPVVIKPLDGNHGRGITINVRHWQEAIAAYDLAAEESKIIVERYY
EGSDHRVLVVNGKLVAVAERIPAHVTGDGSSTISELIEKTNQDPNRGDGH
DNILTKIVVNKTAIDVMERQGYNLDSVLPKDEVVYLRATANLSTGGIAID
RTDDIHPENIWLMERVAKVIGLDIAGIDVVTSDISKPLRETNGVIVEVNA
APGFRMHVAPSQGLPRNVAAPVLDMLFPPGTPSRIPILAVTGTNGKTTTT
RLLAHIYRQTGKTVGYTSTDAIYINEYCVEKGDNTGPQSAGVILRDPTVE
VAVLETARGGILRAGLAFDSCDVGVVLNVAADHLGLGDIDTIEQMAKVKS
VIAEVVDPSGYAVLNADDPLVAAMADKVKAKVAYFSMNPDNPIIQAHVRR
NGIAAVYESGYLSILEGSWTLRVEQAKLIPMTMGGMAPFMIANALAACLA
AFVNGLDVEVIRQGVRTFTTSAEQTPGRMNLFNLGQHHALVDYAHNPAGY
RAVGDFVKNWQGQRFGVVGGPGDRRDSDLIELGQIAAQVFDRIIVKEDDD
KRGRSEGETADLIVKGILQENPGASYEVILDETIALNKALDQVEEKGLVV
VFPESVTRAIDLIKVRNPI
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain7lgj Chain D Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lgj Structures and function of the amino acid polymerase cyanophycin synthetase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N497 G498 K499 T500 T501 N696 R731 D745
Binding residue
(residue number reindexed from 1)		N494 G495 K496 T497 T498 N693 R728 D742
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.29: cyanophycin synthase (L-aspartate-adding).
6.3.2.30: cyanophycin synthase (L-arginine-adding).
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
GO:0071160 cyanophycin synthetase activity (L-aspartate-adding)
GO:0071161 cyanophycin synthetase activity (L-arginine-adding)
Biological Process
GO:0009058 biosynthetic process
GO:0009059 macromolecule biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7lgj, PDBe:7lgj, PDBj:7lgj
PDBsum7lgj
PubMed34385683
UniProtA0A068N621

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