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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

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Structure of PDB 3seq Chain C Binding Site BS02

Receptor Information >3seq Chain C (length=650) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SMNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAV FPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRH RHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIG GADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLAN LSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTM IWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHREL TESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVS GLEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFAL PGFKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHVTFENVQAGLRTDY LFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPKTLIQH LIRWVISAGEFGEKVGEVLQSVLDTEISEAKVGPFALQDFSLFQVLRYGF RPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWLQIFVQRFY SFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQIDREVPKG

Ligand information Ligand ID APC InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N ACDLabs 10.04 O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O Formula C11 H18 N5 O12 P3 Name DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE ChEMBL CHEMBL132722 DrugBank DB02596 ZINC ZINC000008295117 PDB chain 3seq Chain C Residue 680 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 3seq Regulation of the intersubunit ammonia tunnel in Mycobacterium tuberculosis glutamine-dependent NAD+ synthetase. Resolution 2.7342 Å Binding residue (original residue number in PDB) G366 V367 S368 G370 D372 S373 A398 L399 R462 T480 Binding residue (residue number reindexed from 1) G367 V368 S369 G371 D373 S374 A399 L400 R447 T465 Annotation score 3

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:0005524 ATP binding GO:0008795 NAD+ synthase activity GO:0016874 ligase activity GO:0042802 identical protein binding

	Biological Process
GO:0009435	NAD biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005886	plasma membrane
GO:0009274	peptidoglycan-based cell wall

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