7FEE
Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Cannabinoid receptor 1,GlgA glycogen synthase | polymer | 559 | 63564.3 | 1 | UniProt (P21554) UniProt (Q9V2J8) Pfam (PF00001) | Homo sapiens (human) | CB-R,CB1,CANN6,Glycogen synthase |
| 2 | B, C (A) | CHOLESTEROL | non-polymer | 386.7 | 2 | Chemie (CLR) PubChem (16219173) PubChem (16758052) PubChem (304) PubChem (176980071) PubChem (40477506) PubChem (40557614) PubChem (42579431) PubChem (42579432) PubChem (18640088) PubChem (1715243) PubChem (1715244) PubChem (45044259) PubChem (23423981) PubChem (49853509) PubChem (50990013) PubChem (52934537) PubChem (56621683) PubChem (191463) PubChem (57915018) PubChem (57939063) PubChem (58428240) PubChem (58445498) PubChem (58663286) PubChem (368063) PubChem (369319) PubChem (44654663) PubChem (59450329) PubChem (59628412) PubChem (59965215) PubChem (71234641) PubChem (59993755) PubChem (60001463) PubChem (66634651) PubChem (68055877) PubChem (68166463) PubChem (68315613) PubChem (46937002) PubChem (70795838) PubChem (70797612) PubChem (70954610) PubChem (70957185) PubChem (71463909) PubChem (638019) PubChem (59274407) PubChem (1549081) PubChem (1553803) PubChem (68311425) PubChem (68311398) PubChem (143173313) PubChem (177156123) PubChem (89951918) PubChem (90224410) PubChem (5997) PubChem (5283629) PubChem (5284644) PubChem (1551269) PubChem (90070115) PubChem (91298236) PubChem (5315842) PubChem (117965027) PubChem (6432564) PubChem (6710666) PubChem (124146240) PubChem (7059399) PubChem (124897607) PubChem (124896959) PubChem (6419195) PubChem (10861996) PubChem (132837164) PubChem (101624109) PubChem (6994560) PubChem (7055705) PubChem (7055706) PubChem (7059398) PubChem (7059400) PubChem (7059635) PubChem (7103033) PubChem (7182477) PubChem (7182478) PubChem (11834483) PubChem (11888915) PubChem (11888914) PubChem (9909206) PubChem (10045721) PubChem (71168115) PubChem (10134774) PubChem (10293553) PubChem (71173031) PubChem (124225449) PubChem (138967089) PubChem (11003580) PubChem (11025495) PubChem (11058155) PubChem (139566851) PubChem (124429284) PubChem (11463329) PubChem (11868624) PubChem (11868625) PubChem (11869366) PubChem (11869367) PubChem (11869368) PubChem (11869369) PubChem (12120344) PubChem (12156156) PubChem (12303135) PubChem (12303148) PubChem (12303156) PubChem (12303159) PubChem (12303160) PubChem (15939944) PubChem (124909223) PubChem (124909224) PubChem (124909225) PubChem (171828367) PubChem (173516975) PubChem (130459183) PubChem (131992107) PubChem (139568882) PubChem (142983773) PubChem (144054483) PubChem (144209461) PubChem (144331236) PubChem (144808354) PubChem (145053568) PubChem (145157652) PubChem (145215073) PubChem (145230478) PubChem (146320991) PubChem (147857230) PubChem (154993519) PubChem (158603858) PubChem (162906452) PubChem (162906453) PubChem (162906454) PubChem (162906455) PubChem (162906456) PubChem (162906457) PubChem (163255768) PubChem (163389210) PubChem (164665303) PubChem (166553771) PubChem (166712004) PubChem (170116175) PubChem (171764280) PubChem (171817101) PubChem (171817104) PubChem (174285573) | |||
| 3 | D (A) | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol | non-polymer | 376.6 | 1 | Chemie (9GF) PubChem (22822576) PubChem (23815438) PubChem (44305430) PubChem (44368366) PubChem (104895) PubChem (56611404) PubChem (59386632) PubChem (67576480) PubChem (3086156) PubChem (89973038) PubChem (5311056) PubChem (4412255) PubChem (6604782) PubChem (92296518) PubChem (118119725) PubChem (129156808) PubChem (134154710) PubChem (142244874) PubChem (149393438) | |||
| 4 | E (A) | 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole | non-polymer | 362.4 | 1 | Chemie (7IC) | |||
| 5 | F, G (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 2 | Chemie (PEG) PubChem (8117) | |||
| 6 | H, I, J, K (A) | GLYCEROL | non-polymer | 92.1 | 4 | Chemie (GOL) PubChem (753) | |||
| 7 | L, M (A) | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | non-polymer | 356.5 | 2 | Chemie (OLC) PubChem (25021708) PubChem (46840179) PubChem (54294271) PubChem (54294270) PubChem (33022) PubChem (5283468) PubChem (5364833) PubChem (11451146) PubChem (12178130) | |||
| 8 | N, O, P, Q (A) | OLEIC ACID | non-polymer | 282.5 | 4 | Chemie (OLA) PubChem (965) PubChem (445639) PubChem (637517) | |||
| 9 | R (A) | water | water | 18.0 | 18 | Chemie (HOH) |
Sequence modifications
A: 67 - 82 (UniProt: P21554)
A: 90 - 305 (UniProt: P21554)
A: 1001 - 1196 (UniProt: Q9V2J8)
A: 333 - 414 (UniProt: P21554)
| PDB | External Database | Details |
|---|---|---|
| Met 42 | - | expression tag |
| Lys 43 | - | expression tag |
| Thr 44 | - | expression tag |
| Ile 45 | - | expression tag |
| Ile 46 | - | expression tag |
| Ala 47 | - | expression tag |
| Leu 48 | - | expression tag |
| Ser 49 | - | expression tag |
| Tyr 50 | - | expression tag |
| Ile 51 | - | expression tag |
| Phe 52 | - | expression tag |
| Cys 53 | - | expression tag |
| Leu 54 | - | expression tag |
| Val 55 | - | expression tag |
| Phe 56 | - | expression tag |
| Ala 57 | - | expression tag |
| Asp 58 | - | expression tag |
| Tyr 59 | - | expression tag |
| Lys 60 | - | expression tag |
| Asp 61 | - | expression tag |
| Asp 62 | - | expression tag |
| Asp 63 | - | expression tag |
| Asp 64 | - | expression tag |
| Ala 65 | - | expression tag |
| Met 66 | - | expression tag |
| PDB | External Database | Details |
|---|---|---|
| Glu 83 | - | linker |
| Asn 84 | - | linker |
| Leu 85 | - | linker |
| Tyr 86 | - | linker |
| Phe 87 | - | linker |
| Gln 88 | - | linker |
| Gly 89 | - | linker |
| Lys 203 | Ser 203 | engineered mutation |
| Ala 210 | Thr 210 | engineered mutation |
| Lys 273 | Glu 273 | engineered mutation |
| Val 283 | Thr 283 | engineered mutation |
A: 333 - 414 (UniProt: P21554)
| PDB | External Database | Details |
|---|---|---|
| Glu 340 | Arg 340 | engineered mutation |
| Asp 393 | Asn 393 | engineered mutation |
| Glu 415 | - | expression tag |
| Asn 416 | - | expression tag |
| Leu 417 | - | expression tag |
| Tyr 418 | - | expression tag |
| Phe 419 | - | expression tag |
| Gln 420 | - | expression tag |
| Gly 421 | - | expression tag |
| His 422 | - | expression tag |
| His 423 | - | expression tag |
| His 424 | - | expression tag |
| His 425 | - | expression tag |
| His 426 | - | expression tag |
| His 427 | - | expression tag |
| His 428 | - | expression tag |
| His 429 | - | expression tag |
| His 430 | - | expression tag |
| His 431 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 63564.3 | |
| Non-Polymers* | Number of molecules | 16 |
| Total formula weight | 3935.9 | |
| All* | Total formula weight | 67500.2 |
