3V4V
crystal structure of a4b7 headpiece complexed with Fab ACT-1 and RO0505376
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, E (A, C) | Integrin alpha-4 | polymer | 597 | 65644.7 | 2 | UniProt (P13612) Pfam (PF01839) Pfam (PF08441) | Homo sapiens (human) | CD49 antigen-like family member D, Integrin alpha-IV, VLA-4 subunit alpha |
| 2 | B, F (B, D) | Integrin beta-7 | polymer | 503 | 55426.2 | 2 | UniProt (P26010) Pfam (PF17205) Pfam (PF00362) | Homo sapiens (human) | Gut homing receptor beta subunit |
| 3 | C, G (H, M) | MONOCLONAL ANTIBODY Act-1 HEAVY CHAIN | polymer | 219 | 23570.2 | 2 | Mus musculus (mouse) | ||
| 4 | D, H (L, N) | MONOCLONAL ANTIBODY Act-1 LIGHT CHAIN | polymer | 217 | 23897.4 | 2 | Mus musculus (mouse) | ||
| 5 | I, J (E, 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 | 2 | In PDB GlyTouCan (G81315DD) | |||
| 6 | AA, GA, HA, K, L... (C, D, A, B) | CALCIUM ION | non-polymer | 40.1 | 10 | Chemie (CA) | |||
| 7 | BA, CA, DA, EA, IA... (C, D, A, B) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 11 | Chemie (NAG) | |||
| 8 | R (A) | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL | non-polymer | 122.1 | 1 | Chemie (TRS) | |||
| 9 | FA, S (D, B) | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 10 | JA, X (D, B) | N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine | non-polymer | 527.3 | 2 | Chemie (0DU) | |||
| 11 | KA, LA, MA, NA, OA (A, B, H, C, D) | water | water | 18.0 | 31 | Chemie (HOH) |
Sequence modifications
A, C: 1 - 587 (UniProt: P13612)
B, D: 1 - 493 (UniProt: P26010)
| PDB | External Database | Details |
|---|---|---|
| Ala 558 | Arg 591 | engineered mutation |
| Thr 588 | - | expression tag |
| Gly 589 | - | expression tag |
| Gly 590 | - | expression tag |
| Leu 591 | - | expression tag |
| Glu 592 | - | expression tag |
| Asn 593 | - | expression tag |
| Leu 594 | - | expression tag |
| Tyr 595 | - | expression tag |
| Phe 596 | - | expression tag |
| Gln 597 | - | expression tag |
| PDB | External Database | Details |
|---|---|---|
| Ser 494 | - | expression tag |
| Arg 495 | - | expression tag |
| Gly 496 | - | expression tag |
| Leu 497 | - | expression tag |
| Glu 498 | - | expression tag |
| Asn 499 | - | expression tag |
| Leu 500 | - | expression tag |
| Tyr 501 | - | expression tag |
| Phe 502 | - | expression tag |
| Gln 503 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 8 |
| Total formula weight | 337077.1 | |
| Branched | Number of molecules | 2 |
| Total formula weight | 1497.4 | |
| Non-Polymers* | Number of molecules | 26 |
| Total formula weight | 4059.5 | |
| All* | Total formula weight | 342633.9 |
