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Structure of PDB 5ntp Chain A Binding Site BS01

Receptor Information >5ntp Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKS MWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVL VRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHF SEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSI LAKLPPKGKLRSLCSQHVERLQIFQHLHPI

Ligand information Ligand ID 98E InChI InChI=1S/C25H32ClN5O2/c1-16-14-30(8-9-31(16)25(33)19-6-4-5-7-19)15-20-10-22(26)11-23(17(20)2)29-24(32)21-12-27-18(3)28-13-21/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,29,32)/t16-/m0/s1 InChIKey HAXBJJXPLDXDIL-INIZCTEOSA-N SMILES Software SMILES CACTVS 3.385 C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C OpenEye OEToolkits 2.0.6 Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4 CACTVS 3.385 C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C OpenEye OEToolkits 2.0.6 Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4CCCC4 Formula C25 H32 Cl N5 O2 Name (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide ChEMBL CHEMBL5205088 DrugBank ZINC PDB chain 5ntp Chain A Residue 501 [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 5ntp Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds. Resolution 1.7 Å Binding residue (original residue number in PDB) L287 H323 M365 A368 V376 F377 F388 S404 H479 F486 Binding residue (residue number reindexed from 1) L25 H61 M103 A106 V114 F115 F126 S142 H217 F224 Annotation score 1 Binding affinity MOAD: ic50=0.7nM PDBbind-CN: -logKd/Ki=9.15,IC50=0.7nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003677 DNA binding GO:0004879 nuclear receptor activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

	Cellular Component
GO:0005634	nucleus

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