Structure of PDB 5uhf Chain C Binding Site BS03

Receptor Information
>5uhf Chain C (length=1126) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNNSVPGAPNRVSFAKLREPLEVPGLLDVQTDSFEWLIGSPRWRESAAER
GDVNPVGGLEEVLYELSPIEDFSGSMSLSFSDPRFDDVKAPVDECKDKDM
TYAAPLFVTAEFINNNTGEIKSQTVFMGDFPMMTEKGTFIINGTERVVVS
QLVRSPGVYFDETIDKSTDKTLHSVKVIPSRGAWLEFDVDKRDTVGVRID
RKRRQPVTVLLKALGWTSEQIVERFGFSEIMRSTLEKDNTVGTDEALLDI
YRKLRPGEPPTKESAQTLLENLFFKEKRYDLARVGRYKVNKKLGLHVGEP
ITSSTLTEEDVVATIEYLVRLHEGQTTMTVPGGVEVPVETDDIDHFGNRR
LRTVGELIQNQIRVGMSRMERVVRERMTTQDVEAITPQTLINIRPVVAAI
KEFFGTSQLSQFMDQNNPLSGLTHKRRLSALGPGGLSRERAGLEVRDVHP
SHYGRMCPIETPEGPNIGLIGSLSVYARVNPFGFIETPYRKVVDGVVSDE
IVYLTADEEDRHVVAQANSPIDADGRFVEPRVLVRRKAGEVEYVPSSEVD
YMDVSPRQMVSVATAMIPFLEHDDANRALMGANMQRQAVPLVRSEAPLVG
TGMELRAAIDAGDVVVAEESGVIEEVSADYITVMHDNGTRRTYRMRKFAR
SNHGTCANQCPIVDAGDRVEAGQVIADGPCTDDGEMALGKNLLVAIMPWE
GHNYEDAIILSNRLVEEDVLTSIHIEEHEIDARDTKLGAEEITRDIPNIS
DEVLADLDERGIVRIGAEVRDGDILVGKVTPKGETELTPEERLLRAIFGE
KAREVRDTSLKVPHGESGKVIGIRVFSREDEDELPAGVNELVRVYVAQKR
KISDGDKLAGRHGNKGVIGKILPVEDMPFLADGTPVDIILNTHGVPRRMN
IGQILETHLGWCAHSGWKVDAAKGVPDWAARLPDELLEAQPNAIVSTPVF
DGAQEAELQGLLSCTLPNRDGDVLVDADGKAMLFDGRSGEPFPYPVTVGY
MYIMKLHHLVDDKIHARSTGPYSMITQQPLGGKAQFGGQRFGEMECWAMQ
AYGAAYTLQELLTIKSDDTVGRVKVYEAIVKGENIPEPGIPESFKVLLKE
LQSLCLNVEVLSSDGAAIELREGEDE
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)		P477 R562 G566 V568
Binding residue
(residue number reindexed from 1)		P450 R535 G539 V541
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.6: DNA-directed RNA polymerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003899 DNA-directed 5'-3' RNA polymerase activity
GO:0005515 protein binding
GO:0016779 nucleotidyltransferase activity
GO:0032549 ribonucleoside binding
GO:0034062 5'-3' RNA polymerase activity
Biological Process
GO:0006351 DNA-templated transcription
GO:0046677 response to antibiotic
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5uhf, PDBe:5uhf, PDBj:5uhf
PDBsum5uhf
PubMed28392175
UniProtP9WGY9|RPOB_MYCTU DNA-directed RNA polymerase subunit beta (Gene Name=rpoB)

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