Color
ARa IRb
|
|
a AR:All Residues
b IR:Interface Residues
b IR:Interface Residues
Slab plane
Title
FREE-WILSON AND STRUCTURAL APPROACHES TO CO-OPTIMISING HUMAN AND RODENT ISOFORM POTENCY FOR 11B-HYDROXYSTEROID DEHYDROGENASE TYPE 1 11B-HSD1 INHIBITORS
Structure Summary
| PDB ID | Mutant | OPM | Pub Med | Method/Resolution | HETNAM |
|---|---|---|---|---|---|
| 4bb6 | 23153367 | X-RAY DIFFRACTION/2.55 | CL:CHLORIDE ION HD1:6-(4-METHYLPIPERAZIN-1-YL)-N-[(1R,3S)-5-OXIDANYL-2-ADAMANTYL]-2-PROPYLSULFANYL-PYRIDINE-3-CARBOXAMIDE NAP:NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDEPHOSPHATE |
| Chain Formula | ||
|---|---|---|
| Amino Acid sequence | SCOPe Family Level | CATH Homology Level |
| [A2] | [A2] | [A2] |
Interfaces
| Interface ID | Chain | Inaterface Class |
Interface Type | Contact Type |
|---|---|---|---|---|
| 4bb6_AB | A B |
HN HN |
i16_CR(H26,N12)_HH(S4)_HN(L2,S5) i16_CR(H26,N12)_HH(S4)_HN(L2,S5) |
c3_RP(HH43,NN5,HN31,NH32)_HH(P1,A4,S4)_HN(L7,S5) c3_RP(HH43,NN5,HN31,NH32)_HH(P1,A4,S4)_HN(L7,S5) |
Interface Class
| Interface ID | Interface 1 | Interface 2 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Domain | Number of contact residues | Binding site Class | Percentages of Secondary structures(%) | Domain | Number of contact residues | Binding site Class | Percentages of Secondary structures(%) | |||||
| H | E | N | H | E | N | |||||||
| 4bb6_AB | A | 50 | HN | 64 | 100 | 36 | B | 53 | HN | 64.2 | 0 | 35.8 |
Interface Type: Information for each interface
| Interface ID | chain | Number of contact residues | Number of elements | Number of contacts between Secondary structure elements | |||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| HH | EE | HE | HN | EN | |||||||||||||||||||||
| Hn | En | Nn | H | E | N | R | L | P | A | S | P | A | S | Ph | Ah | Ih | P | A | S | L | S | L | S | ||
| 4bb6_AB | A | 32 | 50 | 18 | 6 | 0 | 5 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 10 | 0 | 0 |
| 4bb6_AB | B | 34 | 0 | 19 | 6 | 0 | 5 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 9 | 0 | 0 |
Contact Type: Information of contacts between interfaces
| Interface ID | Number of residue pairs between SS elements | Number of contacts between Secondary structure elements | ||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H-H | E-E | N-N | H-E | H-N | N-E | E-H | N-H | E-N | H-H | E-E | H-E | H-N | E-N | |||||||||||||||
| P | A | S | Ih | P | A | S | IPh | IAh | P | A | S | Ih | L | S | Ih | L | S | Ih | ||||||||||
| 4bb6_AB | 52 | 0 | 3 | 0 | 38 | 0 | 0 | 37 | 0 | 0 | 4 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 5 | 0 | 0 | 0 | 0 |
Structual Classification
SCOPe
| SCOPe ID | Chain | Class | Fold | Superfamily | Family | Protein Domain | Species |
|---|---|---|---|---|---|---|---|
| 219403 | A: | Alpha and beta proteins (a/b) | NAD(P)-binding Rossmann-fold domains | NAD(P)-binding Rossmann-fold domains | Tyrosine-dependent oxidoreductases | automated matches | Human (Homo sapiens) [TaxId: 9606] |
| 219404 | B: | Alpha and beta proteins (a/b) | NAD(P)-binding Rossmann-fold domains | NAD(P)-binding Rossmann-fold domains | Tyrosine-dependent oxidoreductases | automated matches | Human (Homo sapiens) [TaxId: 9606] |
CATH
| CATH ID | Node | Class | Architecture | Topology | Homology |
|---|---|---|---|---|---|
| 4bb6A00 | 3.40.50.720 | :3-Layer(aba) Sandwich | :Rossmann fold | :NAD(P)-binding Rossmann-like Domain | |
| 4bb6B00 | 3.40.50.720 | :3-Layer(aba) Sandwich | :Rossmann fold | :NAD(P)-binding Rossmann-like Domain |
