Structure of PDB 4zom Chain B Binding Site BS01

Receptor Information
>4zom Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIF
Ligand information
Ligand ID4Q3
InChIInChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)/t18-,19+
InChIKeyJGJWPIOGJPAGQE-KDURUIRLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3C[C@H]4C[C@H]4C3)N(C)C(=O)c5c(cccc5Cl)F
ACDLabs 12.01c2c(c1cc(NC(=O)C)nn1C(C)C)ccc(c2N4CC3CC3C4)N(C(c5c(cccc5Cl)F)=O)C
CACTVS 3.385CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[CH]5C[CH]5C4
CACTVS 3.385CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[C@@H]5C[C@@H]5C4
OpenEye OEToolkits 1.9.2CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3CC4CC4C3)N(C)C(=O)c5c(cccc5Cl)F
FormulaC27 H29 Cl F N5 O2
NameN-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide
ChEMBL
DrugBank
ZINCZINC000230586330
PDB chain4zom Chain B Residue 501 [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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PDB4zom Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		C320 H323 M365 F378 F388 L391 C393 L396 I400 F401 H479
Binding residue
(residue number reindexed from 1)		C56 H59 M101 F114 F124 L127 C129 L132 I136 F137 H215
Annotation score1
Binding affinityMOAD: ic50=3nM
BindingDB: EC50=10.0nM,IC50=4.9nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zom, PDBe:4zom, PDBj:4zom
PDBsum4zom
PubMed26048789
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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