5IN4
Crystal Structure of GDP-mannose 4,6 dehydratase bound to a GDP-fucose based inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005515 | molecular_function | protein binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0007219 | biological_process | Notch signaling pathway |
| A | 0008446 | molecular_function | GDP-mannose 4,6-dehydratase activity |
| A | 0016829 | molecular_function | lyase activity |
| A | 0019673 | biological_process | GDP-mannose metabolic process |
| A | 0042350 | biological_process | GDP-L-fucose biosynthetic process |
| A | 0042351 | biological_process | 'de novo' GDP-L-fucose biosynthetic process |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 0070401 | molecular_function | NADP+ binding |
| B | 0005515 | molecular_function | protein binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0007219 | biological_process | Notch signaling pathway |
| B | 0008446 | molecular_function | GDP-mannose 4,6-dehydratase activity |
| B | 0016829 | molecular_function | lyase activity |
| B | 0019673 | biological_process | GDP-mannose metabolic process |
| B | 0042350 | biological_process | GDP-L-fucose biosynthetic process |
| B | 0042351 | biological_process | 'de novo' GDP-L-fucose biosynthetic process |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0070062 | cellular_component | extracellular exosome |
| B | 0070401 | molecular_function | NADP+ binding |
| C | 0005515 | molecular_function | protein binding |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0007219 | biological_process | Notch signaling pathway |
| C | 0008446 | molecular_function | GDP-mannose 4,6-dehydratase activity |
| C | 0016829 | molecular_function | lyase activity |
| C | 0019673 | biological_process | GDP-mannose metabolic process |
| C | 0042350 | biological_process | GDP-L-fucose biosynthetic process |
| C | 0042351 | biological_process | 'de novo' GDP-L-fucose biosynthetic process |
| C | 0042802 | molecular_function | identical protein binding |
| C | 0070062 | cellular_component | extracellular exosome |
| C | 0070401 | molecular_function | NADP+ binding |
| D | 0005515 | molecular_function | protein binding |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0007219 | biological_process | Notch signaling pathway |
| D | 0008446 | molecular_function | GDP-mannose 4,6-dehydratase activity |
| D | 0016829 | molecular_function | lyase activity |
| D | 0019673 | biological_process | GDP-mannose metabolic process |
| D | 0042350 | biological_process | GDP-L-fucose biosynthetic process |
| D | 0042351 | biological_process | 'de novo' GDP-L-fucose biosynthetic process |
| D | 0042802 | molecular_function | identical protein binding |
| D | 0070062 | cellular_component | extracellular exosome |
| D | 0070401 | molecular_function | NADP+ binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 41 |
| Details | binding site for residue NAP A 1001 |
| Chain | Residue |
| A | GLY30 |
| A | LEU108 |
| A | GLY109 |
| A | ALA110 |
| A | SER112 |
| A | TYR123 |
| A | VAL127 |
| A | ALA153 |
| A | SER154 |
| A | THR155 |
| A | TYR179 |
| A | THR32 |
| A | LYS183 |
| A | LEU206 |
| A | ASN208 |
| A | HIS209 |
| A | ARG214 |
| A | HOH1108 |
| A | HOH1183 |
| A | HOH1212 |
| A | HOH1213 |
| A | HOH1214 |
| A | GLY33 |
| A | HOH1217 |
| A | HOH1234 |
| A | HOH1253 |
| A | HOH1255 |
| A | HOH1282 |
| A | HOH1310 |
| A | HOH1319 |
| A | HOH1328 |
| B | ARG56 |
| B | SER57 |
| A | GLN34 |
| B | SER58 |
| B | HOH711 |
| A | ASP35 |
| A | ARG55 |
| A | ASN61 |
| A | ASP86 |
| A | LEU87 |
| site_id | AC2 |
| Number of Residues | 21 |
| Details | binding site for residue GDP A 1002 |
| Chain | Residue |
| A | VAL114 |
| A | GLU157 |
| A | ASN208 |
| A | ASN217 |
| A | PHE218 |
| A | VAL219 |
| A | LYS222 |
| A | LEU240 |
| A | GLY241 |
| A | ASN242 |
| A | ALA245 |
| A | ARG247 |
| A | VAL281 |
| A | TYR323 |
| A | ARG325 |
| A | GLU328 |
| A | HOH1130 |
| A | HOH1161 |
| A | HOH1260 |
| A | HOH1266 |
| B | HOH574 |
| site_id | AC3 |
| Number of Residues | 21 |
| Details | binding site for residue 6CK A 1003 |
| Chain | Residue |
| A | PHE60 |
| A | THR62 |
| A | TYR69 |
| A | HIS75 |
| A | GLU77 |
| A | LEU82 |
| A | TYR84 |
| A | HOH1112 |
| A | HOH1153 |
| A | HOH1167 |
| A | HOH1178 |
| A | HOH1197 |
| A | HOH1211 |
| A | HOH1224 |
| A | HOH1237 |
| B | ALA216 |
| B | ASN217 |
| B | LYS222 |
| B | ARG225 |
| B | TYR323 |
| B | ALA372 |
| site_id | AC4 |
| Number of Residues | 25 |
| Details | binding site for residue 6CK B 401 |
| Chain | Residue |
| B | HOH580 |
| B | HOH582 |
| B | HOH593 |
| B | HOH622 |
| B | HOH629 |
| B | HOH659 |
| B | HOH668 |
| B | HOH739 |
| B | HOH746 |
| A | ALA216 |
| A | ASN217 |
| A | LYS222 |
| A | ARG225 |
| A | TYR323 |
| A | ALA372 |
| B | VAL54 |
| B | PHE60 |
| B | THR62 |
| B | TYR69 |
| B | HIS75 |
| B | GLU77 |
| B | LEU82 |
| B | TYR84 |
| B | HOH510 |
| B | HOH574 |
| site_id | AC5 |
| Number of Residues | 39 |
| Details | binding site for residue NAP B 402 |
| Chain | Residue |
| A | ARG56 |
| A | SER57 |
| A | SER58 |
| A | HOH1209 |
| B | GLY30 |
| B | THR32 |
| B | GLY33 |
| B | GLN34 |
| B | ASP35 |
| B | ARG55 |
| B | ASN61 |
| B | ASP86 |
| B | LEU87 |
| B | LEU108 |
| B | GLY109 |
| B | ALA110 |
| B | SER112 |
| B | TYR123 |
| B | VAL127 |
| B | ALA153 |
| B | SER154 |
| B | THR155 |
| B | TYR179 |
| B | LYS183 |
| B | LEU206 |
| B | ASN208 |
| B | HIS209 |
| B | ARG214 |
| B | HOH528 |
| B | HOH602 |
| B | HOH605 |
| B | HOH619 |
| B | HOH652 |
| B | HOH658 |
| B | HOH660 |
| B | HOH674 |
| B | HOH688 |
| B | HOH702 |
| B | HOH726 |
| site_id | AC6 |
| Number of Residues | 23 |
| Details | binding site for residue GDP B 403 |
| Chain | Residue |
| A | HOH1178 |
| B | VAL114 |
| B | GLU157 |
| B | ASN208 |
| B | ASN217 |
| B | PHE218 |
| B | VAL219 |
| B | LYS222 |
| B | LEU240 |
| B | GLY241 |
| B | ASN242 |
| B | ALA245 |
| B | ARG247 |
| B | VAL281 |
| B | TYR323 |
| B | ARG325 |
| B | GLU328 |
| B | HOH522 |
| B | HOH525 |
| B | HOH527 |
| B | HOH531 |
| B | HOH620 |
| B | HOH654 |
| site_id | AC7 |
| Number of Residues | 40 |
| Details | binding site for residue NAP C 1001 |
| Chain | Residue |
| C | GLY30 |
| C | THR32 |
| C | GLY33 |
| C | GLN34 |
| C | ASP35 |
| C | ARG55 |
| C | ASN61 |
| C | ASP86 |
| C | LEU87 |
| C | LEU108 |
| C | GLY109 |
| C | ALA110 |
| C | SER112 |
| C | TYR123 |
| C | VAL127 |
| C | ALA153 |
| C | SER154 |
| C | THR155 |
| C | TYR179 |
| C | LYS183 |
| C | LEU206 |
| C | ASN208 |
| C | HIS209 |
| C | ARG214 |
| C | HOH1141 |
| C | HOH1148 |
| C | HOH1193 |
| C | HOH1226 |
| C | HOH1255 |
| C | HOH1257 |
| C | HOH1264 |
| C | HOH1273 |
| C | HOH1281 |
| C | HOH1283 |
| C | HOH1285 |
| C | HOH1336 |
| D | ARG56 |
| D | SER57 |
| D | SER58 |
| D | HOH754 |
| site_id | AC8 |
| Number of Residues | 22 |
| Details | binding site for residue GDP C 1002 |
| Chain | Residue |
| C | VAL114 |
| C | GLU157 |
| C | ASN208 |
| C | ASN217 |
| C | PHE218 |
| C | VAL219 |
| C | LYS222 |
| C | LEU240 |
| C | GLY241 |
| C | ASN242 |
| C | ALA245 |
| C | ARG247 |
| C | VAL281 |
| C | TYR323 |
| C | ARG325 |
| C | GLU328 |
| C | HOH1115 |
| C | HOH1220 |
| C | HOH1270 |
| C | HOH1277 |
| C | HOH1344 |
| D | HOH584 |
| site_id | AC9 |
| Number of Residues | 24 |
| Details | binding site for residue 6CK C 1003 |
| Chain | Residue |
| C | PHE60 |
| C | THR62 |
| C | TYR69 |
| C | HIS75 |
| C | GLU77 |
| C | LEU82 |
| C | TYR84 |
| C | HOH1113 |
| C | HOH1144 |
| C | HOH1149 |
| C | HOH1196 |
| C | HOH1239 |
| C | HOH1242 |
| C | HOH1244 |
| C | HOH1340 |
| C | HOH1352 |
| C | HOH1356 |
| D | ALA216 |
| D | ASN217 |
| D | LYS222 |
| D | ARG225 |
| D | TYR323 |
| D | ALA372 |
| D | HOH626 |
| site_id | AD1 |
| Number of Residues | 23 |
| Details | binding site for residue 6CK D 401 |
| Chain | Residue |
| C | ALA216 |
| C | ASN217 |
| C | LYS222 |
| C | ARG225 |
| C | TYR323 |
| C | ALA372 |
| D | PHE60 |
| D | THR62 |
| D | TYR69 |
| D | HIS75 |
| D | GLU77 |
| D | LEU82 |
| D | TYR84 |
| D | HOH527 |
| D | HOH556 |
| D | HOH570 |
| D | HOH584 |
| D | HOH594 |
| D | HOH625 |
| D | HOH647 |
| D | HOH675 |
| D | HOH689 |
| D | HOH781 |
| site_id | AD2 |
| Number of Residues | 40 |
| Details | binding site for residue NAP D 402 |
| Chain | Residue |
| C | ARG56 |
| C | SER57 |
| C | SER58 |
| C | HOH1136 |
| D | GLY30 |
| D | THR32 |
| D | GLY33 |
| D | GLN34 |
| D | ASP35 |
| D | ARG55 |
| D | ASN61 |
| D | ASP86 |
| D | LEU87 |
| D | LEU108 |
| D | GLY109 |
| D | ALA110 |
| D | SER112 |
| D | TYR123 |
| D | VAL127 |
| D | ALA153 |
| D | SER154 |
| D | THR155 |
| D | TYR179 |
| D | LYS183 |
| D | LEU206 |
| D | ASN208 |
| D | HIS209 |
| D | ARG214 |
| D | HOH558 |
| D | HOH571 |
| D | HOH595 |
| D | HOH634 |
| D | HOH643 |
| D | HOH659 |
| D | HOH672 |
| D | HOH680 |
| D | HOH692 |
| D | HOH724 |
| D | HOH732 |
| D | HOH764 |
| site_id | AD3 |
| Number of Residues | 22 |
| Details | binding site for residue GDP D 403 |
| Chain | Residue |
| D | VAL114 |
| D | GLU157 |
| D | ASN208 |
| D | ASN217 |
| D | PHE218 |
| D | VAL219 |
| D | LYS222 |
| D | LEU240 |
| D | GLY241 |
| D | ASN242 |
| D | ALA245 |
| D | ARG247 |
| D | VAL281 |
| D | TYR323 |
| D | ARG325 |
| D | GLU328 |
| D | HOH559 |
| D | HOH569 |
| D | HOH626 |
| D | HOH687 |
| D | HOH695 |
| D | HOH715 |
Functional Information from PROSITE/UniProt
| site_id | PS00061 |
| Number of Residues | 29 |
| Details | ADH_SHORT Short-chain dehydrogenases/reductases family signature. PqkettpfypRspYGAAKLYAyWIVvNFR |
| Chain | Residue | Details |
| A | PRO166-ARG194 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: ACT_SITE => ECO:0000250 |
| Chain | Residue | Details |
| A | THR155 | |
| B | THR155 | |
| C | THR155 | |
| D | THR155 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | ACT_SITE: Nucleophile => ECO:0000250 |
| Chain | Residue | Details |
| C | GLU157 | |
| C | TYR179 | |
| D | GLU157 | |
| D | TYR179 | |
| A | GLU157 | |
| A | TYR179 | |
| B | GLU157 | |
| B | TYR179 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 32 |
| Details | BINDING: BINDING => ECO:0000269|Ref.9 |
| Chain | Residue | Details |
| B | GLY30 | |
| B | ARG55 | |
| B | ASP86 | |
| B | LEU108 | |
| B | TYR123 | |
| B | LYS183 | |
| B | HIS209 | |
| B | ARG214 | |
| C | GLY30 | |
| C | ARG55 | |
| C | ASP86 | |
| C | LEU108 | |
| C | TYR123 | |
| C | LYS183 | |
| C | HIS209 | |
| C | ARG214 | |
| D | GLY30 | |
| D | ARG55 | |
| D | ASP86 | |
| D | LEU108 | |
| D | TYR123 | |
| D | LYS183 | |
| D | HIS209 | |
| D | ARG214 | |
| A | GLY30 | |
| A | ARG55 | |
| A | ASP86 | |
| A | LEU108 | |
| A | TYR123 | |
| A | LYS183 | |
| A | HIS209 | |
| A | ARG214 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphotyrosine => ECO:0007744|PubMed:23186163 |
| Chain | Residue | Details |
| A | TYR323 | |
| B | TYR323 | |
| C | TYR323 | |
| D | TYR323 |
