Structure of PDB 4ir7 Chain A Binding Site BS01

Receptor Information
>4ir7 Chain A (length=508) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLPSTVLDRVFEQARQQPEAIALRRCDGTSALRYRELVAEVGGLAADLRA
QSVSRGSRVLVISDNGPETYLSVLACAKLGAIAVMADGNLPIAAIERFCQ
ITDPAAALVAPGSAVPEALHSIPVIAVDIAAHSLDAASLAGNADQGSEDP
LAMIFTSTGEPKAVLLANRTFFAVPDILQKEGLNWVTWVVGETTYSPLPA
THIGGLWWILTCLMHGGLCVTGGENTTSLLEILTTNAVATTCLVPTLLSK
LVSELKSANATVPSLRLVGYGGSRAIAADVRFIEATGVRTAQVYGLSETG
CTALCLPTDDGSIVKIEAGAVGRPYPGVDVYLAATDGIGPTAPGAGPSAS
FGTLWIKSPANMLGYWNNPERTAEVLIDGWVNTGDLLERREDGFFYIKGR
SSEMIICGGVNIAPDEVDRIAEGVSGVREAACYEIPDEEFGALVGLAVVA
SAELDESAARALKHTIAARFRRESEPMARPSTIVIVTDIPRTQSGKVMRA
SLAAAATA
Ligand information
Ligand ID1ZZ
InChIInChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
InChIKeyIKBWVSPLSBIYSK-CIVUBGFFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=P(OC(=O)CCCCCCCCCCC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC22 H36 N5 O8 P
Name5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000058632309
PDB chain4ir7 Chain A Residue 601 [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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PDB4ir7 Structures of Mycobacterium tuberculosis FadD10 protein reveal a new type of adenylate-forming enzyme.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I226 W231 C265 G292 G294 G295 S296 V316 Y317 G318 L319 D408
Binding residue
(residue number reindexed from 1)		I203 W208 C242 G269 G271 G272 S273 V293 Y294 G295 L296 D385
Annotation score1
External links