Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T61581 | Target Info | |||
| Target Name | Guanylate cyclase soluble beta-1 (GUCY1B1) | ||||
| Synonyms | Soluble guanylate cyclase small subunit; Guanylate cyclase soluble subunit beta-3; Guanylate cyclase soluble subunit beta-1; GUCY1B3; GUCSB3; GUC1B3; GCS-beta-3; GCS-beta-1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GUCY1B1 | ||||
| Biochemical Class | Phosphorus-oxygen lyase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cinaciguat | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O | ||||
| InChI | 1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) | ||||
| InChIKey | WPYWMXNXEZFMAK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 9808022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7D9U Structure of human soluble guanylate cyclase in the cinciguat-bound activated state | ||||||
| Method | Electron microscopy | Resolution | 3.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
MYGFVNHALE
10 LLVIRNYGPE20 VWEDIKKEAQ30 LDEEGQFLVR40 IIYDDSKTYD50 LVAAASKVLN 60 LNAGEILQMF70 GKMFFVFCQE80 SGYDTILRVL90 GSNVREFLQN100 LDALHDHLAT 110 IYPGMRAPSF120 RCTDAEKGKG130 LILHYYSERE140 GLQDIVIGII150 KTVAQQIHGT 160 EIDMKVIQQR170 NEECDHTQFL180 IEEKEESRIS209 PYTFCKAFPF219 HIIFDRDLVV 229 TQCGNAIYRV239 LPQLQPGNCS249 LLSVFSLVRP259 HIDISFHGIL269 SHINTVFVLR 279 SKEGLLDSCL304 RLKGQMIYLP314 EADSILFLCS324 PSVMNLDDLT334 RRGLYLSDIP 344 LHDATRDLVL354 LGEQFREEYK364 LTQELEILTD374 RLQLTLRALE384 DEKKKTDTLL 394 YSVLPPSVAN404 ELRHKRPVPA414 KRYDNVTILF424 SGIVGFNAFC434 SKHAGAMKIV 447 NLLNDLYTRF457 DTLTDSRKNP467 FVYKVETVGD477 KYMTVSGLPE487 PCIHHARSIC 497 HLALDMMEIA507 GQVQVDGESV517 QITIGIHTGE527 VVTGVIGQRM537 PRYCLFGNTV 547 NLTSRTETTG557 EKGKINVSEY567 TYRCLMSPEN577 SDPQFHLEHR587 GPVSMKGKKE 597 PMQVWFLSR
|
|||||
|
|
MET1
3.644
TYR2
3.425
PHE4
3.307
VAL5
3.630
VAL39
4.061
ARG40
4.413
PHE74
3.731
CYS78
4.260
TYR83
3.869
ILE86
4.735
LEU87
4.267
LEU101
4.268
LEU104
4.760
HIS105
3.030
|
|||||
| PDB ID: 7D9T Structure of human soluble guanylate cyclase in the cinciguat-bound inactive state | ||||||
| Method | Electron microscopy | Resolution | 4.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
MYGFVNHALE
10 LLVIRNYGPE20 VWEDIKKEAQ36 FLVRIIYDDS46 KTYDLVAAAS56 KVLNLNAGEI 66 LQMFGKMFFV76 FCQESGYDTI86 LRVLGSNVRE96 FLQNLDALHD106 HLATIYPGMR 116 APSFRCTDAE126 KGKGLILHYY136 SEREGLQDIV146 IGIIKTVAQQ156 IHGTEIDMKV 166 IQQRNEECDH176 TQFLIEEKQE205 SRISPYTFCK215 AFPFHIIFDR225 DLVVTQCGNA 235 IYRVLPQLQP245 GNCSLLSVFS255 LVRPHIDISF265 HGILSHINTV275 FVLRSKEGLL 285 DSCLRLKGQM310 IYLPEADSIL320 FLCSPSVMNL330 DDLTRRGLYL340 SDIPLHDATR 350 DLVLLGEQFR360 EEYKLTQELE370 ILTDRLQLTL380 RALEDEKKKT390 DTLLYSVLPP 400 SVANELRHKR410 PVPAKRYDNV420 TILFSGIVGF430 NAFCSKHASG440 EGAMKIVNLL 450 NDLYTRFDTL460 TDSRKNPFVY470 KVETVGDKYM480 TVSGLPEPCI490 HHARSICHLA 500 LDMMEIAGQV510 QVDGESVQIT520 IGIHTGEVVT530 GVIGQRMPRY540 CLFGNTVNLT 550 SRTETTGEKG560 KINVSEYTYR570 CLMSPENSDP580 QFHLEHRGPV590 SMKGKKEPMQ 600 VWFLSRK
|
|||||
|
|
MET1
4.297
TYR2
3.157
PHE4
3.460
VAL5
3.988
VAL39
4.740
PHE74
3.358
PHE77
3.340
CYS78
3.329
SER81
3.469
TYR83
3.387
LEU87
4.980
PHE97
4.991
LEU101
3.807
LEU104
4.241
HIS105
3.032
LEU108
3.381
|
|||||
| PDB ID: 5MNW Solution structure of the cinaciguat bound human beta1 H-NOX. | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [2] |
| PDB Sequence |
MYGFVNHALE
10 LLVIRNYGPE20 VWEDIKKEAQ30 LDEEGQFLVR40 IIYDDSKTYD50 LVAAASKVLN 60 LNAGEILQMF70 GKMFFVFCQE80 SGYDTILRVL90 GSNVREFLQN100 LDALHDHLAT 110 IYPGMRAPSF120 RCTDAEKGKG130 LILHYYSERE140 GLQDIVIGII150 KTVAQQIHGT 160 EIDMKVIQQR170 NEECDHTQFL180 IEEKESKEHH190 HHHH
|
|||||
|
|
MET1
2.223
TYR2
2.161
GLY3
4.613
PHE4
2.226
VAL5
2.617
VAL39
2.385
ILE42
4.861
ASP45
4.573
PHE74
2.811
PHE97
2.126
LEU101
2.074
LEU104
3.626
HIS105
4.268
LEU108
2.311
TYR112
2.488
MET115
4.088
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Activation mechanism of human soluble guanylate cyclase by stimulators and activators. Nat Commun. 2021 Sep 17;12(1):5492. | ||||
| REF 2 | Solution structure of the cinaciguat bound human beta1 H-NOX. | ||||
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