Structure of PDB 6ofb Chain B Binding Site BS03

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6ofb Chain B Residue 902 [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)		P355 L356 S357 M418 R489 A573
Binding residue
(residue number reindexed from 1)		P353 L354 S355 M416 R487 A571
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
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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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