Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T88452 Target Info
Target Name Corticosteroid-binding globulin (SERPINA6)
Synonyms Transcortin; SERPINA6; CBG
Target Type Successful Target
Gene Name SERPINA6
Biochemical Class Serpin protein
UniProt ID
CBG_HUMAN
Ligand General Information  Top
Ligand Name Hydrocortisone Ligand Info
Canonical SMILES CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
InChI 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N
PubChem Compound ID 5754
Drug Binding Sites of Target  Top
PDB ID: 2VDY      Crystal structure of the reactive loop cleaved Corticosteroid Binding Globulin complexed with Cortisol
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
GLASANVDFA
25
FSLYKHLVAL
35
SPKKNIFISP
45
VSISMALAML
55
SLGTCGHTRA
65

QLLQGLGFNL
75
SETEIHQGFQ
88
HLHQLFAKSD
98
TSLEMTMGNA
108
LFLDGSLELL
118

ESFSADIKHY
128
YESEVLAMNF
138
QDWATASRQI
148
NSYVKNKTQG
158
KIVDLFDSPA
171

ILVLVNYIFF
181
KGTWTQPFDL
191
ASTREENFYV
201
DETTVVKVPM
211
MLQSSTISYL
221

HDSELPCQLV
231
QMNYVGNGTV
241
FFILPDKGKM
251
NTVIAALSRD
261
TINRWSAGLT
271

SSQVDLYIPK
281
VTISGVYDLG
291
DVLEEMGIAD
301
LFTTQANFSR
311
ITQDAQLKSS
321

KVVHKAVLQL
331
NEEGTEAAGA
341
MFLEAIPRKP
352
IILRFNQPFI
362
IMIFDHFTWS
372

SLFLARVMNP
382
V
Residue
Distance (Å)
ALA18
3.787
SER19
3.369
VAL22
3.935
GLN232
2.805
THR240
3.930
PHE242
3.862
ARG260
3.946
Residue
Distance (Å)
ILE263
3.594
ASN264
2.586
SER267
3.600
PHE366
3.708
HIS368
3.035
TRP371
3.553
PDB ID: 4C49      Reactive loop cleaved human CBG in complex with cortisol
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [2]
PDB Sequence
GLASANVDFA
25
FSLYKHLVAL
35
SPKKNIFISP
45
VSISMALAML
55
SLGTCGHTRA
65

QLLQGLGFNL
75
TERSETEIHQ
85
GFQHLHQLFA
95
KSDTSLEMTM
105
GNALFLDGSL
115

ELLESFSADI
125
KHYYESEVLA
135
MNFQDWATAS
145
RQINSYVKNK
155
TQGKIVDLFS
165

GLDSPAILVL
175
VNYIFFKGTW
185
TQPFDLASTR
195
EENFYVDETT
205
VVKVPMMLQS
215

STISYLHDSE
225
LPCQLVQMNY
235
VGNGTVFFIL
245
PDKGKMNTVI
255
AALSRDTINR
265

WSAGLTSSQV
275
DLYIPKVTIS
285
GVYDLGDVLE
295
EMGIADLFTN
305
QANFSRITQD
315

AQLKSSKVVH
325
KAVLQLNEEG
335
VDTAGSTGVT
345
LNLRKPIILR
356
FNQPFIIMIF
366

DHFTWSSLFL
376
ARVMNPV
Residue
Distance (Å)
ALA18
3.334
SER19
2.781
VAL22
2.575
PHE26
4.476
GLN232
2.260
THR240
3.110
PHE242
2.559
ARG260
2.268
Residue
Distance (Å)
ILE263
2.076
ASN264
1.991
SER267
2.255
PHE366
3.055
ASP367
4.075
HIS368
2.553
TRP371
1.854
References  Top
REF 1 The S-to-R transition of corticosteroid-binding globulin and the mechanism of hormone release. J Mol Biol. 2008 Jun 27;380(1):244-51.
REF 2 Role of Sa-Hd Loop Movement in Cortisol Release Mechanism of Cbg

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