6UVF
Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0042981 | biological_process | regulation of apoptotic process |
| B | 0042981 | biological_process | regulation of apoptotic process |
| C | 0042981 | biological_process | regulation of apoptotic process |
| D | 0042981 | biological_process | regulation of apoptotic process |
| E | 0042981 | biological_process | regulation of apoptotic process |
| F | 0042981 | biological_process | regulation of apoptotic process |
| G | 0042981 | biological_process | regulation of apoptotic process |
| H | 0042981 | biological_process | regulation of apoptotic process |
| I | 0042981 | biological_process | regulation of apoptotic process |
| J | 0042981 | biological_process | regulation of apoptotic process |
| K | 0042981 | biological_process | regulation of apoptotic process |
| L | 0042981 | biological_process | regulation of apoptotic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 A 301 |
| Chain | Residue |
| A | ARG100 |
| A | TYR101 |
| A | ARG102 |
| A | ARG103 |
| A | ALA104 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 302 |
| Chain | Residue |
| A | SER-1 |
| A | GLY-2 |
| A | MET1 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | binding site for residue EDO A 303 |
| Chain | Residue |
| A | SER25 |
| A | HOH410 |
| A | TRP24 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | binding site for residue QHS A 304 |
| Chain | Residue |
| A | ALA93 |
| A | PHE97 |
| A | TYR101 |
| A | ALA104 |
| A | PHE105 |
| A | ASN136 |
| A | GLY138 |
| A | ARG139 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 301 |
| Chain | Residue |
| A | ARG102 |
| B | LYS20 |
| site_id | AC6 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 302 |
| Chain | Residue |
| B | SER110 |
| B | HIS113 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 B 303 |
| Chain | Residue |
| B | ARG100 |
| B | TYR101 |
| B | ARG102 |
| B | ARG103 |
| B | ALA104 |
| site_id | AC8 |
| Number of Residues | 2 |
| Details | binding site for residue EDO B 304 |
| Chain | Residue |
| B | SER25 |
| B | MET83 |
| site_id | AC9 |
| Number of Residues | 10 |
| Details | binding site for residue QHS B 305 |
| Chain | Residue |
| B | ALA93 |
| B | PHE97 |
| B | TYR101 |
| B | ALA104 |
| B | PHE105 |
| B | LEU130 |
| B | ASN136 |
| B | GLY138 |
| B | PHE191 |
| D | GLY117 |
| site_id | AD1 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 C 301 |
| Chain | Residue |
| C | TRP24 |
| C | SER25 |
| site_id | AD2 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 C 302 |
| Chain | Residue |
| C | ARG100 |
| C | TYR101 |
| C | ARG102 |
| C | ARG103 |
| C | ALA104 |
| site_id | AD3 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 C 303 |
| Chain | Residue |
| C | SER14 |
| C | SER18 |
| C | ALA84 |
| C | GLN88 |
| C | ARG91 |
| D | ARG91 |
| site_id | AD4 |
| Number of Residues | 4 |
| Details | binding site for residue EDO C 304 |
| Chain | Residue |
| C | ASP95 |
| C | GLU98 |
| C | LEU99 |
| D | LYS16 |
| site_id | AD5 |
| Number of Residues | 9 |
| Details | binding site for residue QHS C 305 |
| Chain | Residue |
| C | ALA93 |
| C | GLU96 |
| C | PHE97 |
| C | TYR101 |
| C | ALA104 |
| C | ASN136 |
| C | GLY138 |
| C | TYR195 |
| G | ASP133 |
| site_id | AD6 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 D 301 |
| Chain | Residue |
| D | SER25 |
| D | MET83 |
| D | HOH405 |
| site_id | AD7 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 D 302 |
| Chain | Residue |
| C | ARG91 |
| D | SER14 |
| D | SER18 |
| D | ALA84 |
| D | GLN88 |
| site_id | AD8 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 D 303 |
| Chain | Residue |
| D | HOH409 |
| site_id | AD9 |
| Number of Residues | 3 |
| Details | binding site for residue EDO D 304 |
| Chain | Residue |
| D | ARG139 |
| D | QHS306 |
| K | PRO116 |
| site_id | AE1 |
| Number of Residues | 5 |
| Details | binding site for residue EDO D 305 |
| Chain | Residue |
| D | SER-1 |
| D | PRO-4 |
| F | SER25 |
| F | GLN26 |
| F | MET83 |
| site_id | AE2 |
| Number of Residues | 11 |
| Details | binding site for residue QHS D 306 |
| Chain | Residue |
| D | ALA93 |
| D | GLU96 |
| D | PHE97 |
| D | ARG100 |
| D | TYR101 |
| D | ALA104 |
| D | ASN136 |
| D | GLY138 |
| D | EDO304 |
| D | HOH419 |
| K | GLY117 |
| site_id | AE3 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 E 301 |
| Chain | Residue |
| E | SER25 |
| E | GLN26 |
| E | MET83 |
| E | HOH402 |
| site_id | AE4 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 E 302 |
| Chain | Residue |
| E | ARG91 |
| F | SER14 |
| F | ALA84 |
| F | GLN88 |
| F | ARG91 |
| E | ASP11 |
| site_id | AE5 |
| Number of Residues | 7 |
| Details | binding site for residue QHS E 303 |
| Chain | Residue |
| E | ALA93 |
| E | TYR101 |
| E | ALA104 |
| E | LEU130 |
| E | ASN136 |
| E | GLY138 |
| E | LEU194 |
| site_id | AE6 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 F 301 |
| Chain | Residue |
| F | LYS20 |
| K | ARG102 |
| L | LYS20 |
| site_id | AE7 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 F 302 |
| Chain | Residue |
| F | ARG100 |
| F | TYR101 |
| F | ARG103 |
| F | ALA104 |
| site_id | AE8 |
| Number of Residues | 12 |
| Details | binding site for residue QHS F 303 |
| Chain | Residue |
| F | ALA93 |
| F | PHE97 |
| F | ARG100 |
| F | TYR101 |
| F | ALA104 |
| F | PHE105 |
| F | ASN136 |
| F | GLY138 |
| F | PHE191 |
| I | ALA119 |
| I | TYR120 |
| I | GLN121 |
| site_id | AE9 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 G 301 |
| Chain | Residue |
| G | TRP24 |
| G | SER25 |
| G | GLN26 |
| G | MET83 |
| G | HOH401 |
| site_id | AF1 |
| Number of Residues | 12 |
| Details | binding site for residue QHS G 302 |
| Chain | Residue |
| C | ARG132 |
| C | ASP133 |
| C | ARG139 |
| G | ALA93 |
| G | ARG100 |
| G | TYR101 |
| G | ALA104 |
| G | PHE105 |
| G | LEU130 |
| G | ASN136 |
| G | GLY138 |
| G | PHE191 |
| site_id | AF2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 H 301 |
| Chain | Residue |
| H | THR115 |
| H | PRO116 |
| H | GLY117 |
| site_id | AF3 |
| Number of Residues | 5 |
| Details | binding site for residue EDO H 302 |
| Chain | Residue |
| G | SER18 |
| G | GLN88 |
| G | ARG91 |
| H | ASP11 |
| H | ARG91 |
| site_id | AF4 |
| Number of Residues | 14 |
| Details | binding site for residue QHS H 303 |
| Chain | Residue |
| F | ALA119 |
| F | TYR120 |
| F | GLN121 |
| H | ALA93 |
| H | GLU96 |
| H | PHE97 |
| H | ARG100 |
| H | TYR101 |
| H | ALA104 |
| H | PHE105 |
| H | ASN136 |
| H | GLY138 |
| H | ARG139 |
| H | HOH406 |
| site_id | AF5 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 I 301 |
| Chain | Residue |
| I | ARG102 |
| J | LYS20 |
| site_id | AF6 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 I 302 |
| Chain | Residue |
| I | LYS20 |
| J | ARG102 |
| site_id | AF7 |
| Number of Residues | 9 |
| Details | binding site for residue QHS I 303 |
| Chain | Residue |
| I | ALA93 |
| I | GLU96 |
| I | PHE97 |
| I | TYR101 |
| I | ALA104 |
| I | PHE105 |
| I | LEU130 |
| I | ASN136 |
| I | GLY138 |
| site_id | AF8 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 J 301 |
| Chain | Residue |
| J | TRP24 |
| J | SER25 |
| J | GLN26 |
| J | MET83 |
| site_id | AF9 |
| Number of Residues | 2 |
| Details | binding site for residue EDO J 302 |
| Chain | Residue |
| J | SER-1 |
| J | MET1 |
| site_id | AG1 |
| Number of Residues | 8 |
| Details | binding site for residue QHS J 303 |
| Chain | Residue |
| J | ALA93 |
| J | PHE97 |
| J | TYR101 |
| J | ALA104 |
| J | LEU130 |
| J | ASN136 |
| J | GLY138 |
| J | TYR195 |
| site_id | AG2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 K 301 |
| Chain | Residue |
| E | LYS20 |
| K | LYS20 |
| L | ARG102 |
| site_id | AG3 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 K 302 |
| Chain | Residue |
| K | SER25 |
| K | MET83 |
| site_id | AG4 |
| Number of Residues | 11 |
| Details | binding site for residue QHS K 303 |
| Chain | Residue |
| K | ALA93 |
| K | GLU96 |
| K | PHE97 |
| K | ARG100 |
| K | TYR101 |
| K | ALA104 |
| K | PHE105 |
| K | ASN136 |
| K | GLY138 |
| K | ALA142 |
| K | ASN198 |
| site_id | AG5 |
| Number of Residues | 10 |
| Details | binding site for residue QHS L 301 |
| Chain | Residue |
| L | PHE97 |
| L | TYR101 |
| L | ALA104 |
| L | PHE105 |
| L | LEU130 |
| L | ASN136 |
| L | TRP137 |
| L | GLY138 |
| L | ARG139 |
| L | LEU194 |
Functional Information from PROSITE/UniProt
| site_id | PS01080 |
| Number of Residues | 19 |
| Details | BH1 Apoptosis regulator, Bcl-2 family BH1 motif signature. LFrDGv.NWGRIVAFFsFGG |
| Chain | Residue | Details |
| A | LEU130-GLY148 |
| site_id | PS01258 |
| Number of Residues | 12 |
| Details | BH2 Apoptosis regulator, Bcl-2 family BH2 motif signature. WIqenGGWDtFV |
| Chain | Residue | Details |
| A | TRP181-VAL192 |
| site_id | PS01259 |
| Number of Residues | 15 |
| Details | BH3 Apoptosis regulator, Bcl-2 family BH3 motif signature. VkqaLReAGDEFELR |
| Chain | Residue | Details |
| A | VAL86-ARG100 |
| site_id | PS01260 |
| Number of Residues | 21 |
| Details | BH4_1 Apoptosis regulator, Bcl-2 family BH4 motif signature. SNRELVvDFLSYKLSQKGYsW |
| Chain | Residue | Details |
| A | SER4-TRP24 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 12 |
| Details | SITE: Cleavage; by caspase-1 |
| Chain | Residue | Details |
| A | GLY117 | |
| J | GLY117 | |
| K | GLY117 | |
| L | GLY117 | |
| B | GLY117 | |
| C | GLY117 | |
| D | GLY117 | |
| E | GLY117 | |
| F | GLY117 | |
| G | GLY117 | |
| H | GLY117 | |
| I | GLY117 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | MOD_RES: Phosphoserine; by PLK3 => ECO:0000269|PubMed:21840391 |
| Chain | Residue | Details |
| A | PHE105 | |
| J | PHE105 | |
| K | PHE105 | |
| L | PHE105 | |
| B | PHE105 | |
| C | PHE105 | |
| D | PHE105 | |
| E | PHE105 | |
| F | PHE105 | |
| G | PHE105 | |
| H | PHE105 | |
| I | PHE105 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | MOD_RES: Phosphoserine; by CDK1 => ECO:0000269|PubMed:19917720 |
| Chain | Residue | Details |
| A | THR118 | |
| J | THR118 | |
| K | THR118 | |
| L | THR118 | |
| B | THR118 | |
| C | THR118 | |
| D | THR118 | |
| E | THR118 | |
| F | THR118 | |
| G | THR118 | |
| H | THR118 | |
| I | THR118 |
