Structure of PDB 5uhf Chain D Binding Site BS05

Receptor Information
>5uhf Chain D (length=1265) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVNFFDELRIGLATAEDIRQWSYGEVKKPETINYRTLKPEKDGLFCEKIF
GPTRDWECYCGKYKRVRFKGIICERCGVEVTRAKVRRERMGHIELAAPVT
HIWYFKGVPSRLGYLLDLAPKDLEKIIYFAAYVITSVDEEMRHNELSTLE
AEMAVERKAVEDQRDGELEARAQKLEADLAELEAEGAKADARRKVRDGGE
REMRQIRDRAQRELDRLEDIWSTFTKLAPKQLIVDENLYRELVDRYGEYF
TGAMGAESIQKLIENFDIDAEAESLRDVIRNGKGQKKLRALKRLKVVAAF
QQSGNSPMGMVLDAVPVIPPELRPMVQLDGGRFATSDLNDLYRRVINRNN
RLKRLIDLGAPEIIVNNEKRMLQESVDALFDNGRRGRPVTGPGNRPLKSL
SDLLKGKQGRFRQNLLGKRVDYSGRSVIVVGPQLKLHQCGLPKLMALELF
KPFVMKRLVDLNHAQNIKSAKRMVERQRPQVWDVLEEVIAEHPVLLNRAP
TLHRLGIQAFEPMLVEGKAIQLHPLVCEAFNADFDGDQMAVHLPLSAEAQ
AEARILMLSSNNILSPASGRPLAMPRLDMVTGLYYLTTEVPGDTGEYQPA
SGDHPETGVYSSPAEAIMAADRGVLSVRAKIKVRLTQLRPPVEIEAELFG
HSGWQPGDAWMAETTLGRVMFNELLPLGYPFVNKQMHKKVQAAIINDLAE
RYPMIVVAQTVDKLKDAGFYWATRSGVTVSMADVLVPPRKKEILDHYEER
ADKVEKQFQRGALNHDERNEALVEIWKEATDEVGQALREHYPDDNPIITI
VDSGATGNFTQTRTLAGMKGLVTNPKGEFIPRPVKSSFREGLTVLEYFIN
THGARKGLADTALRTADSGYLTRRLVDVSQDVIVREHDCQTERGIVVELA
ERAPDGTLIRDPYIETSAYARTLGTDAVDEAGNVIVERGQDLGDPEIDAL
LAAGITQVKVRSVLTCATSTGVCATCYGRSMATGKLVDIGEAVGIVAAQS
IGEPGTQLTGGLPRVQELFEARVPRGKAPIADVTGRVRLEDGERFYKITI
VPDDGGEEVVYDKISKRQRLRVFKHEDGSERVLSDGDHVEVGQQLMEGSA
DPHEVLRVQGPREVQIHLVREVQEVYRAQGVSIHDKHIEVIVRQMLRRVT
IIDSGSTEFLPGSLIDRAEFEAENRRVVAEGGEPAAGRPVLMGITKASLA
TDSWLSAASFQETTRVLTDAAINCRSDKLNGLKENVIIGKLIPAGTGINR
YRNIAVQPTEEARAA
Ligand information
Ligand ID88D
InChIInChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyAGKDXQQYJWMFAB-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccc[se]3
CACTVS 3.385Cc1ccccc1NC(=O)[CH](Cc2ccccc2)NC(=O)c3[se]ccc3
OpenEye OEToolkits 2.0.6Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3
CACTVS 3.385Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3[se]ccc3
ACDLabs 12.01Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3
FormulaC21 H20 N2 O2 Se
NameN-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
ChEMBL
DrugBank
ZINC
PDB chain5uhf Chain D Residue 1404 [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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PDB5uhf Structural Basis of Mycobacterium tuberculosis Transcription and Transcription Inhibition.
Resolution4.345 Å
Binding residue
(original residue number in PDB)		R834 L847 E848 F850 I851
Binding residue
(residue number reindexed from 1)		R832 L845 E846 F848 I849
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.6: DNA-directed RNA polymerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003677 DNA binding
GO:0003899 DNA-directed 5'-3' RNA polymerase activity
GO:0008270 zinc ion binding
GO:0016779 nucleotidyltransferase activity
GO:0034062 5'-3' RNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006351 DNA-templated transcription
Cellular Component
GO:0000428 DNA-directed RNA polymerase complex
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5uhf, PDBe:5uhf, PDBj:5uhf
PDBsum5uhf
PubMed28392175
UniProtP9WGY7|RPOC_MYCTU DNA-directed RNA polymerase subunit beta' (Gene Name=rpoC)

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