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Structure of PDB 2wuf Chain B Binding Site BS01

Receptor Information >2wuf Chain B (length=282) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] LTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFS RNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLG RVPLVGNALGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVK RLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATR AMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTI PRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLG

Ligand information Ligand ID KEM InChI InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b6-3+/t11-,12-,13-,17+,19+/m1/s1 InChIKey PAPYZGVUTPWUFW-WDRCEGBMSA-M SMILES Software SMILES CACTVS 3.352 C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H]1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O OpenEye OEToolkits 1.6.1 C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2CC[C@@H]([C@]2(CCC1=O)C)O CACTVS 3.352 C[CH](C=CC(=O)C([O-])=O)C(=O)CC[CH]1[CH]2CC[CH](O)[C]2(C)CCC1=O OpenEye OEToolkits 1.6.1 CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C2CCC(C2(CCC1=O)C)O ACDLabs 10.04 [O-]C(=O)C(=O)\C=C\C(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C Formula C19 H25 O6 Name (3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE ChEMBL DrugBank ZINC PDB chain 2wuf Chain B Residue 1289 [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 2wuf Characterization of a carbon-carbon hydrolase from Mycobacterium tuberculosis involved in cholesterol metabolism. Resolution 1.9 Å Binding residue (original residue number in PDB) G44 G45 G46 A114 L115 L158 F212 H269 W270 Binding residue (residue number reindexed from 1) G38 G39 G40 A108 L109 L152 F206 H263 W264 Annotation score 1 Binding affinity MOAD: Kd=51uM PDBbind-CN: -logKd/Ki=4.29,Kd=51uM

Enzymatic activity Catalytic site (original residue number in PDB) G45 G46 G48 N113 A114 L115 R192 D241 H269 W270 Catalytic site (residue number reindexed from 1) G39 G40 G42 N107 A108 L109 R186 D235 H263 W264 Enzyme Commision number 3.7.1.17: 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase. 3.7.1.8: 2,6-dioxo-6-phenylhexa-3-enoate hydrolase.

Gene Ontology Molecular Function GO:0003824 catalytic activity GO:0005515 protein binding GO:0016787 hydrolase activity GO:0018774 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity GO:0102296 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase activity

	Biological Process
GO:0006694	steroid biosynthetic process
GO:0016042	lipid catabolic process
GO:0051701	biological process involved in interaction with host

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

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