Structure of PDB 6ofb Chain A Binding Site BS01

Receptor Information
>6ofb Chain A (length=696) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVTVATCALNQWALDFEGNLQRILKSIEIAKNRGARYRLGPELEICGYG
CWDHYYESDTLLHSFQVLAALLESPVTQDIICDVGMPVMHRNVRYNCRVI
FLNRKILLIRPKMALANEGNYRELRWFTPWSRSRHTEEYFLPRMIQDLTK
QETVPFGDAVLVTWDTCIGSEICEELWTPHSPHIDMGLDGVEIITNASGS
HHVLRKANTRVDLVTMVTSKNGGIYLLANQKGCDGDRLYYDGCAMIAMNG
SVFAQGSQFSLDDVEVLTATLDLEDVRSYRAEISSRNLAASRASPYPRVK
VDFALSCHEDLLAPISEPIEWKYHSPEEEISLGPACWLWDFLRRSQQAGF
LLPLSGGVDSAATACLIYSMCCQVCEAVRSGNEEVLADVRTIVNQISYTP
QDPRDLCGRILTTCYMASKNSSQETCTRARELAQQIGSHHISLNIDPAVK
AVMGIFSLVTGKSPLFAAHGGSSRENLALQNVQARIRMVLAYLFAQLSLW
SRGVHGGLLVLGSANVDESLLGYLTKYDCSSADINPIGGISKTDLRAFVQ
FCIQRFQLPALQSILLAPATAELEPLADGQVSQTDEEDMGMTYAELSVYG
KLRKVAKMGPYSMFCKLLGMWRHICTPRQVADKVKRFFSKYSMNRHKMTT
LTPAYHAENYSPEDNRFDLRPFLYNTSWPWQFRCIENQVLQLERAE
Ligand information
Ligand IDDND
InChIInChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeySENPVEZBRZQVST-HISDBWNOSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
FormulaC21 H27 N6 O15 P2
NameNICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+
ChEMBL
DrugBankDB04099
ZINCZINC000008216447
PDB chain6ofb Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB6ofb Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		R487 L526 H648 K649
Binding residue
(residue number reindexed from 1)		R485 L524 H646 K647
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.5.1: NAD(+) synthase (glutamine-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003952 NAD+ synthase (glutamine-hydrolyzing) activity
GO:0004359 glutaminase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0009435 NAD biosynthetic process
GO:0034627 'de novo' NAD biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ofb, PDBe:6ofb, PDBj:6ofb
PDBsum6ofb
PubMed31911602
UniProtQ6IA69|NADE_HUMAN Glutamine-dependent NAD(+) synthetase (Gene Name=NADSYN1)

[Back to BioLiP]