Structure of PDB 6lrg Chain A Binding Site BS01

Receptor Information
>6lrg Chain A (length=678) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRIRFLMCPPDHYDVDYVINPWMEGNIHKSSRDRAVEQWQGLYQILKEH
AIVDLVTPQKGWPDLVFTANAGLVLGDNVVLSRFLHKERQGEEPYFKEWF
EGNGYTVYELPKDLPFEGAGDALLDREGRWLWAGYGFRSELDSHPYLAKW
LDIEVLSLRLIDERFYHLDTCFCPLANGYLLYYPGAFDSYSNRLIEMRVA
PEKRIAIAEADAVNFACNTVNVESIVIMNKASDALKQSLTGVGFQVLETP
LTEFLKAGGAAKCLTLRVTEPVRDEVHANVYVESRIIRIEGHLLDSGLIN
RALDMIVDTGGSFQVLNFNLGEQRQSTSAAEVKVSAPSHEVMEEIISLLI
DLGAVDLPQDERDAKLEPVIQDGVAPDDFYVSTIYPTEVRINGQWIKVEN
QRMDGAIAITQTPNGLLAQCKILRDLKAGEQVIVDVLGIRTIRVSSERRV
ELVVEQVAWELRKIRDAGGKVVVTAGPVVIHTGGGEHLSRLIREGYVQAL
LGGNAIAVHDIEQNMMGTSLGVDMKRGVAVRGGHRHHLKVINTIRRHGSI
AKGVESGIIRSGVMYECVRNQIPFVLAGSIRDDGPLPDTQMDLIKAQEEY
AKHLEGAEMILMLSSMLHSIGVGNMTPAGVKMVCVDINPAVVTKLSDRGS
IESVGVVTDVGLFLSLLTQQLDKLTSPY
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6lrg Chain A Residue 801 [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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PDB6lrg Structural and mutational analyses of the bifunctional arginine dihydrolase and ornithine cyclodeaminase AgrE from the cyanobacteriumAnabaena.
Resolution2.41218 Å
Binding residue
(original residue number in PDB)		P497 V498 G523 N524 A525 H557 S599 R601 D602 D603 S634 S635 M636 H638 D656 I657 D679 V680
Binding residue
(residue number reindexed from 1)		P477 V478 G503 N504 A505 H537 S579 R581 D582 D583 S614 S615 M616 H618 D636 I637 D659 V660
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0016829 lyase activity

View graph for
Molecular Function
External links
PDB RCSB:6lrg, PDBe:6lrg, PDBj:6lrg
PDBsum6lrg
PubMed32198136
UniProtQ8YMD9|AGRE_NOSS1 Bifunctional arginine dihydrolase/ornithine cyclodeaminase AgrE (Gene Name=agrE)

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