Structure of PDB 6ofb Chain B Binding Site BS02

Receptor Information
>6ofb Chain B (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 B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ofb Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		L479 N483 R487 H648 K649
Binding residue
(residue number reindexed from 1)		L477 N481 R485 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

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Molecular Function
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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)

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