Structure of PDB 5uhg Chain D Binding Site BS06

Receptor Information
>5uhg 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 ID88G
InChIInChI=1S/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1
InChIKeyBMOOQDWJJBWBKZ-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3
CACTVS 3.385Cc1ccccc1NC(=O)[CH](Cc2ccccc2)NC(=O)c3ccccc3
FormulaC23 H22 N2 O2
NameNalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000002852913
PDB chain5uhg 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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PDB5uhg Structural Basis of Mycobacterium tuberculosis Transcription and Transcription Inhibition.
Resolution3.971 Å
Binding residue
(original residue number in PDB)		R834 L847 E848 F850 I851 H854
Binding residue
(residue number reindexed from 1)		R832 L845 E846 F848 I849 H852
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:5uhg, PDBe:5uhg, PDBj:5uhg
PDBsum5uhg
PubMed28392175
UniProtP9WGY7|RPOC_MYCTU DNA-directed RNA polymerase subunit beta' (Gene Name=rpoC)

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