eF-site ID 6e3e-A
PDB Code 6e3e
Chain A

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Title Structure of RORgt in complex with a novel inverse agonist.
Classification nuclear protein/agonist
Compound Nuclear receptor ROR-gamma
Source (RORG_HUMAN)
Sequence A:  ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREE
VTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMEL
CQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGG
MELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALV
LINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVE
Description (1)  Nuclear receptor ROR-gamma


Functional site

1) chain A
residue 451
type
ligand
sequence H
description binding site for residue SO4 A 501
source : AC1

2) chain A
residue 463
type
ligand
sequence L
description binding site for residue SO4 A 501
source : AC1

3) chain A
residue 290
type
ligand
sequence E
description binding site for residue MPD A 502
source : AC2

4) chain A
residue 304
type
ligand
sequence E
description binding site for residue MPD A 502
source : AC2

5) chain A
residue 308
type
ligand
sequence Y
description binding site for residue MPD A 502
source : AC2

6) chain A
residue 311
type
ligand
sequence K
description binding site for residue MPD A 502
source : AC2

7) chain A
residue 286
type
ligand
sequence Q
description binding site for residue HQ7 A 503
source : AC3

8) chain A
residue 320
type
ligand
sequence C
description binding site for residue HQ7 A 503
source : AC3

9) chain A
residue 323
type
ligand
sequence H
description binding site for residue HQ7 A 503
source : AC3

10) chain A
residue 324
type
ligand
sequence L
description binding site for residue HQ7 A 503
source : AC3

11) chain A
residue 361
type
ligand
sequence V
description binding site for residue HQ7 A 503
source : AC3

12) chain A
residue 364
type
ligand
sequence R
description binding site for residue HQ7 A 503
source : AC3

13) chain A
residue 365
type
ligand
sequence M
description binding site for residue HQ7 A 503
source : AC3

14) chain A
residue 368
type
ligand
sequence A
description binding site for residue HQ7 A 503
source : AC3

15) chain A
residue 377
type
ligand
sequence F
description binding site for residue HQ7 A 503
source : AC3

16) chain A
residue 378
type
ligand
sequence F
description binding site for residue HQ7 A 503
source : AC3

17) chain A
residue 379
type
ligand
sequence E
description binding site for residue HQ7 A 503
source : AC3

18) chain A
residue 286-287
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence QL
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

19) chain A
residue 320
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence C
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

20) chain A
residue 323-324
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence HL
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

21) chain A
residue 327
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence A
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

22) chain A
residue 361
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence V
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

23) chain A
residue 364-365
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence RM
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

24) chain A
residue 368
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence A
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

25) chain A
residue 376-380
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence VFFEG
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

26) chain A
residue 388
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence F
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

27) chain A
residue 391
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence L
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

28) chain A
residue 397
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence I
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

29) chain A
residue 400-401
type binding
ligand HQ7: 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
sequence IF
description 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid binding site
source pdb_hetatom : HQ7_6e3e_A_503

30) chain A
residue 300
type binding
ligand MPD: (4S)-2-METHYL-2,4-PENTANEDIOL
sequence F
description (4S)-2-METHYL-2,4-PENTANEDIOL binding site
source pdb_hetatom : MPD_6e3e_A_502

31) chain A
residue 304
type binding
ligand MPD: (4S)-2-METHYL-2,4-PENTANEDIOL
sequence E
description (4S)-2-METHYL-2,4-PENTANEDIOL binding site
source pdb_hetatom : MPD_6e3e_A_502

32) chain A
residue 307-308
type binding
ligand MPD: (4S)-2-METHYL-2,4-PENTANEDIOL
sequence GY
description (4S)-2-METHYL-2,4-PENTANEDIOL binding site
source pdb_hetatom : MPD_6e3e_A_502

33) chain A
residue 311
type binding
ligand MPD: (4S)-2-METHYL-2,4-PENTANEDIOL
sequence K
description (4S)-2-METHYL-2,4-PENTANEDIOL binding site
source pdb_hetatom : MPD_6e3e_A_502

34) chain A
residue 319
type binding
ligand MPD: (4S)-2-METHYL-2,4-PENTANEDIOL
sequence R
description (4S)-2-METHYL-2,4-PENTANEDIOL binding site
source pdb_hetatom : MPD_6e3e_A_502


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