9YO3
Crystal structure of integrin a4b1 headpiece in complex with Firategrast (Mg)
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-4,Integrin alpha-V heavy chain | polymer | 597 | 65599.9 | 1 | UniProt (P13612) UniProt (P06756) Pfam (PF01839) Pfam (PF08441) | Homo sapiens (human) | CD49 antigen-like family member D,Integrin alpha-IV,VLA-4 subunit alpha |
| 2 | B (B) | Integrin beta-1 | polymer | 490 | 54405.2 | 1 | UniProt (P05556) Pfam (PF17205) Pfam (PF00362) Pfam (PF18372) | Homo sapiens (human) | Fibronectin receptor subunit beta,Glycoprotein IIa,GPIIA,VLA-4 subunit beta |
| 3 | C (C) | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 586.5 | 1 | In PDB GlyTouCan (G15407YE) | |||
| 4 | D (D) | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 1 | In PDB GlyTouCan (G42666HT) | |||
| 5 | E (E) | 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 | 748.7 | 1 | In PDB GlyTouCan (G22573RC) | |||
| 6 | F, G, H, I, P... (A, B) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 6 | Chemie (NAG) PubChem (24139) | |||
| 7 | J, K, L, M, N (A, B) | CALCIUM ION | non-polymer | 40.1 | 5 | Chemie (CA) PubChem (271) | |||
| 8 | O (B) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) PubChem (888) | |||
| 9 | R (B) | N-(2,6-difluorobenzoyl)-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-L-phenylalanine | non-polymer | 499.5 | 1 | Chemie (A1CYO) | |||
| 10 | S, T (A, B) | water | water | 18.0 | 171 | Chemie (HOH) |
Sequence modifications
A: 1 - 433 (UniProt: P13612)
A: 434 - 588 (UniProt: P06756)
B: 1 - 481 (UniProt: P05556)
| PDB | External Database | Details |
|---|---|---|
| Phe 1 | Tyr 34 | conflict |
| PDB | External Database | Details |
|---|---|---|
| Gly 589 | - | expression tag |
| Gly 590 | - | expression tag |
| Ser 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 |
|---|---|---|
| His 92 | Thr 112 | conflict |
| Thr 195 | Ser 215 | conflict |
| Gly 482 | - | expression tag |
| Gly 483 | - | expression tag |
| Ser 484 | - | expression tag |
| Glu 485 | - | expression tag |
| Asn 486 | - | expression tag |
| Leu 487 | - | expression tag |
| Tyr 488 | - | expression tag |
| Phe 489 | - | expression tag |
| Gln 490 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 120005.0 | |
| Branched | Number of molecules | 3 |
| Total formula weight | 1759.6 | |
| Non-Polymers* | Number of molecules | 13 |
| Total formula weight | 2051.4 | |
| All* | Total formula weight | 123816.1 |
