9CZF
Crystal structure of integrin avb6 headpiece in complex with compound MORF-627
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Integrin alpha-V heavy chain | polymer | 605 | 66456.5 | 1 | UniProt (P06756) Pfam (PF01839) Pfam (PF08441) | Homo sapiens (human) | |
| 2 | B (B) | Integrin beta-6 | polymer | 481 | 52714.9 | 1 | UniProt (P18564) Pfam (PF17205) Pfam (PF00362) Pfam (PF18372) | Homo sapiens (human) | |
| 3 | C (C) | 17E6 Fab light chain | polymer | 214 | 23722.0 | 1 | Mus musculus | ||
| 4 | D (D) | 17E6 Fab heavy chain | polymer | 218 | 23209.9 | 1 | Mus musculus | ||
| 5 | E, H (I, G) | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 586.5 | 2 | In PDB GlyTouCan (G15407YE) | |||
| 6 | F (E) | alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 1073.0 | 1 | In PDB GlyTouCan (G94106MV) | |||
| 7 | G (F) | alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 748.7 | 1 | In PDB GlyTouCan (G81315DD) | |||
| 8 | I, J, K, L, T... (A, B) | CALCIUM ION | non-polymer | 40.1 | 6 | Chemie (CA) | |||
| 9 | M, N (A) | alpha-D-mannopyranose | non-polymer | 180.2 | 2 | Chemie (MAN) | |||
| 10 | BA, CA, O, P, Q... (C, D, A, B) | GLYCEROL | non-polymer | 92.1 | 8 | Chemie (GOL) | |||
| 11 | S (B) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 12 | V (B) | (2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid | non-polymer | 537.7 | 1 | Chemie (A1A6I) | |||
| 13 | DA, Y (D, B) | ACETATE ION | non-polymer | 59.0 | 2 | Chemie (ACT) | |||
| 14 | Z (B) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 1 | Chemie (NAG) | |||
| 15 | AA (B) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 16 | EA, FA, GA (A, B, D) | water | water | 18.0 | 81 | Chemie (HOH) |
Sequence modifications
A: 1 - 595 (UniProt: P06756)
B: 5 - 474 (UniProt: P18564)
| PDB | External Database | Details |
|---|---|---|
| Cys 400 | Met 430 | conflict |
| Gly 596 | - | expression tag |
| Gly 597 | - | expression tag |
| Ser 598 | - | expression tag |
| Leu 599 | - | expression tag |
| Glu 600 | - | expression tag |
| Val 601 | - | expression tag |
| Leu 602 | - | expression tag |
| Phe 603 | - | expression tag |
| Gln 604 | - | expression tag |
| Gly 605 | - | expression tag |
| PDB | External Database | Details |
|---|---|---|
| Cys 270 | Ile 287 | conflict |
| Ser 475 | - | expression tag |
| Gly 476 | - | expression tag |
| His 477 | - | expression tag |
| Ser 478 | - | expression tag |
| Leu 479 | - | expression tag |
| Glu 480 | - | expression tag |
| Val 481 | - | expression tag |
| Leu 482 | - | expression tag |
| Phe 483 | - | expression tag |
| Gln 484 | - | expression tag |
| Gly 485 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 166103.3 | |
| Branched | Number of molecules | 4 |
| Total formula weight | 2994.7 | |
| Non-Polymers* | Number of molecules | 22 |
| Total formula weight | 2274.3 | |
| All* | Total formula weight | 171372.3 |
