Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86918 | Target Info | |||
| Target Name | Pancreatic alpha-amylase (AMY2A) | ||||
| Synonyms | PA; 1,4-alpha-D-glucan glucanohydrolase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | AMY2A | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Pyroglutamic Acid | Ligand Info | |||||
| Structure Description | Montbretin A analogue M06-MbA in complex with Human pancreatic alpha-amylase | PDB:6OCN | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Myricetin | Ligand Info | |||||
| Structure Description | Human Pancreatic alpha-amylase in complex with myricetin | PDB:4GQR | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [2] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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| Ligand Name: Beta-D-Glucose | Ligand Info | |||||
| Structure Description | Structures of human pancreatic alpha-amylase in complex with acarviostatin IV03 | PDB:3OLI | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFMPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BGC or .BGC2 or .BGC3 or :3BGC;style chemicals stick;color identity;select .A:318 or .A:322 or .A:377 or .A:383 or .A:388 or .A:390 or .A:485; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: D-Gluconhydroximo-1,5-Lactam | Ligand Info | |||||
| Structure Description | In situ extension as an approach for identifying novel alpha-amylase inhibitors, structure containing maltosyl-alpha (1,4)-D-gluconhydroximo-1,5-lactam | PDB:1U30 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GOX or .GOX2 or .GOX3 or :3GOX;style chemicals stick;color identity;select .A:151 or .A:162 or .A:200 or .A:201 or .A:233 or .A:235 or .A:240 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-Hydroxymethyl-Chonduritol | Ligand Info | |||||
| Structure Description | SUBSITE MAPPING OF THE ACTIVE SITE OF HUMAN PANCREATIC ALPHA-AMYLASE USING SUBSTRATES, THE PHARMACOLOGICAL INHIBITOR ACARBOSE, AND AN ACTIVE SITE VARIANT | PDB:1CPU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HMC or .HMC2 or .HMC3 or :3HMC;style chemicals stick;color identity;select .A:58 or .A:62 or .A:98 or .A:101 or .A:162 or .A:165 or .A:195 or .A:197 or .A:198 or .A:233 or .A:298 or .A:299 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Acarbose Derived Hexasaccharide | Ligand Info | |||||
| Structure Description | Structure of the N298S variant of human pancreatic alpha-amylase complexed with acarbose | PDB:1XH0 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDSHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AAO or .AAO2 or .AAO3 or :3AAO;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:101 or .A:104 or .A:105 or .A:151 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:237 or .A:240 or .A:299 or .A:300 or .A:305 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP58
3.163
TRP59
2.613
GLU60
4.445
TYR62
3.538
GLN63
3.006
HIS101
2.701
GLY104
3.471
ASN105
4.909
TYR151
3.507
LEU162
3.498
THR163
2.761
GLY164
3.693
LEU165
3.256
ARG195
2.938
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| Ligand Name: Acarbose Derived Hexasaccharide | Ligand Info | |||||
| Structure Description | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts | PDB:1XD1 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [7] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SA or .6SA2 or .6SA3 or :36SA;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:98 or .A:101 or .A:104 or .A:105 or .A:151 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:237 or .A:240 or .A:298 or .A:299 or .A:300 or .A:305 or .A:306 or .A:307 or .A:308 or .A:309; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP58
3.344
TRP59
2.588
GLU60
4.497
TYR62
3.386
GLN63
3.165
VAL98
4.563
HIS101
3.014
GLY104
3.549
ASN105
4.815
TYR151
3.344
LEU162
3.792
THR163
3.061
GLY164
4.175
LEU165
4.144
ARG195
2.805
ASP197
3.046
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| Ligand Name: N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide | Ligand Info | |||||
| Structure Description | Montbretin A analogue M06-MbA in complex with Human pancreatic alpha-amylase | PDB:6OCN | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZXY or .ZXY2 or .ZXY3 or :3ZXY;style chemicals stick;color identity;select .A:58 or .A:59 or .A:62 or .A:63 or .A:98 or .A:101 or .A:151 or .A:162 or .A:163 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:240 or .A:256 or .A:298 or .A:299 or .A:300 or .A:305 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP58
2.802
TRP59
2.395
TYR62
2.251
GLN63
4.040
VAL98
3.680
HIS101
2.538
TYR151
3.166
LEU162
2.541
THR163
2.168
LEU165
2.333
ARG195
1.571
ASP197
1.827
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| Ligand Name: (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside | Ligand Info | |||||
| Structure Description | Human Pancreatic Alpha-Amylase in complex with the mechanism based inactivator glucosyl epi-cyclophellitol | PDB:5EMY | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [8] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5QP or .5QP2 or .5QP3 or :35QP;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:98 or .A:100 or .A:101 or .A:162 or .A:163 or .A:165 or .A:195 or .A:197 or .A:198 or .A:233 or .A:298 or .A:299 or .A:300 or .A:305 or .A:306; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-tyrosinamide | Ligand Info | |||||
| Structure Description | Montbretin A analogue M10-MbA in complex with Human pancreatic alpha-amylase | PDB:6OBX | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZXU or .ZXU2 or .ZXU3 or :3ZXU;style chemicals stick;color identity;select .A:58 or .A:59 or .A:62 or .A:63 or .A:98 or .A:101 or .A:104 or .A:105 or .A:151 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:256 or .A:298 or .A:299 or .A:300 or .A:305 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP58
2.791
TRP59
2.697
TYR62
2.160
GLN63
2.556
VAL98
3.519
HIS101
2.441
GLY104
3.784
ASN105
4.979
TYR151
2.623
LEU162
2.204
THR163
2.212
GLY164
3.700
LEU165
2.113
ARG195
2.177
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| Ligand Name: Ethyl caffeate | Ligand Info | |||||
| Structure Description | Human pancreatic alpha-amylase with bound ethyl caffeate | PDB:4GQQ | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [2] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0XR or .0XR2 or .0XR3 or :30XR;style chemicals stick;color identity;select .A:20 or .A:22 or .A:23 or .A:26 or .A:30 or .A:77 or .A:78 or .A:81 or .A:85 or .A:236 or .A:243 or .A:244 or .A:245 or .A:248 or .A:255 or .A:257 or .A:282 or .A:285 or .A:286 or .A:287 or .A:288 or .A:369 or .A:370 or .A:371 or .A:372; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG20
3.294
VAL22
3.526
ASP23
2.618
LEU26
3.730
ARG30
4.790
ASP77
2.499
GLU78
4.353
ASN81
3.214
ARG85
2.874
ASP236
2.523
LYS243
4.387
SER244
3.709
SER245
3.852
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| Ligand Name: Montbretin A | Ligand Info | |||||
| Structure Description | Human pancreatic alpha-amylase in complex with montbretin A | PDB:4W93 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [9] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3L9 or .3L92 or .3L93 or :33L9;style chemicals stick;color identity;select .A:58 or .A:59 or .A:62 or .A:98 or .A:101 or .A:151 or .A:152 or .A:162 or .A:163 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:236 or .A:238 or .A:240 or .A:299 or .A:300 or .A:305; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP58
3.422
TRP59
3.340
TYR62
3.224
VAL98
4.175
HIS101
2.987
TYR151
3.787
ASN152
4.736
LEU162
3.589
THR163
3.379
LEU165
3.557
ARG195
2.903
ASP197
2.599
|
|||||
| Ligand Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | Ligand Info | |||||
| Structure Description | Alpha-Amylase in complex with probe fragments | PDB:6Z8L | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [10] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFMPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
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|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .A:140 or .A:159 or .A:171 or .A:176 or .A:203 or .A:204 or .A:205 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5,7-Dihydroxy-4-Oxo-2-(3,4,5-Trihydroxyphenyl)-4h-Chromen-3-Yl 6-Deoxy-2-O-{6-O-[(2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoyl]-Beta-D-Glucopyranosyl}-Alpha-L-Mannopyranoside | Ligand Info | |||||
| Structure Description | Human pancreatic alpha-amylase in complex with mini-montbretin A | PDB:5E0F | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [11] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5J7 or .5J72 or .5J73 or :35J7;style chemicals stick;color identity;select .A:58 or .A:59 or .A:62 or .A:63 or .A:98 or .A:100 or .A:101 or .A:151 or .A:162 or .A:163 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:240 or .A:256 or .A:298 or .A:299 or .A:300 or .A:305 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP58
2.687
TRP59
2.758
TYR62
2.148
GLN63
3.753
VAL98
3.272
ASN100
4.945
HIS101
1.967
TYR151
2.850
LEU162
2.485
THR163
1.922
LEU165
2.335
ARG195
2.004
ASP197
1.812
|
|||||
| Ligand Name: (2r,3r,4r,5s,6r)-6-Fluoranyl-6-(Hydroxymethyl)oxane-2,3,4,5-Tetrol | Ligand Info | |||||
| Structure Description | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | PDB:3IJ8 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [12] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B9D or .B9D2 or .B9D3 or :3B9D;style chemicals stick;color identity;select .A:58 or .A:62 or .A:98 or .A:101 or .A:162 or .A:165 or .A:195 or .A:197 or .A:198 or .A:233 or .A:299 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | Ligand Info | |||||
| Structure Description | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | PDB:3IJ8 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [12] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B0D or .B0D2 or .B0D3 or :3B0D;style chemicals stick;color identity;select .A:140 or .A:151 or .A:162 or .A:171 or .A:176 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:203 or .A:204 or .A:205 or .A:206 or .A:208 or .A:233 or .A:235 or .A:246 or .A:249 or .A:250 or .A:300 or .A:305 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS140
2.830
TYR151
4.186
LEU162
4.105
GLU171
3.849
ARG176
3.870
ARG195
4.840
ASP197
4.657
ALA198
3.475
LYS200
4.582
HIS201
2.519
TRP203
3.257
PRO204
3.598
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1s,2s,3r,6r)-6-Amino-4-(Hydroxymethyl)cyclohex-4-Ene-1,2,3-Triol | Ligand Info | |||||
| Structure Description | Structures of human pancreatic alpha-amylase in complex with acarviostatin IV03 | PDB:3OLI | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFMPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HSD or .HSD2 or .HSD3 or :3HSD;style chemicals stick;color identity;select .A:58 or .A:62 or .A:98 or .A:101 or .A:105 or .A:106 or .A:147 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:233 or .A:235 or .A:299 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Valienamine | Ligand Info | |||||
| Structure Description | Structures of human pancreatic alpha-amylase in complex with acarviostatin II03 | PDB:3OLE | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [3] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFMPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACI or .ACI2 or .ACI3 or :3ACI;style chemicals stick;color identity;select .A:58 or .A:62 or .A:98 or .A:101 or .A:105 or .A:106 or .A:147 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:233 or .A:235 or .A:298 or .A:299 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Maltosyl-alpha (1,4)-(Z,3S,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-piperidin-2-one oxime | Ligand Info | |||||
| Structure Description | In situ extension as an approach for identifying novel alpha-amylase inhibitors, structure containing maltosyl-alpha (1,4)-D-gluconhydroximo-1,5-lactam | PDB:1U30 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LAG or .LAG2 or .LAG3 or :3LAG;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:98 or .A:101 or .A:104 or .A:107 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:201 or .A:233 or .A:235 or .A:299 or .A:300 or .A:305; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP58
3.348
TRP59
2.698
GLU60
4.371
TYR62
3.532
GLN63
2.810
VAL98
4.590
HIS101
3.294
GLY104
3.843
VAL107
4.283
LEU162
3.862
THR163
3.096
|
|||||
| Ligand Name: 4'-O-Methyl-maltosyl-alpha (1,4)-(Z, 3S,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-piperidin-2-one | Ligand Info | |||||
| Structure Description | In situ extension as an approach for identifying novel alpha-amylase inhibitors | PDB:1U33 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [4] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LM2 or .LM22 or .LM23 or :3LM2;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:98 or .A:101 or .A:104 or .A:107 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:201 or .A:233 or .A:235 or .A:299 or .A:300 or .A:305; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP58
3.235
TRP59
2.510
GLU60
4.239
TYR62
3.383
GLN63
2.811
VAL98
4.635
HIS101
3.266
GLY104
3.510
VAL107
4.547
LEU162
3.786
THR163
3.167
|
|||||
| Ligand Name: 4,6-Dideoxy-4-{[(1s,4r,5r,6s)-4-{[alpha-D-Glucopyranosyl-(1->4)-Alpha-D-Glucopyranosyl-(1->4)-Alpha-D-Glucopyranosyl]oxy}-5,6-Dihydroxy-3-(Hydroxymethyl)cyclohex-2-En-1-Yl]amino}-Alpha-D-Glucopyranose | Ligand Info | |||||
| Structure Description | Human pancreatic alpha-amylase complexed with nitrite and acarbose | PDB:2QV4 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [13] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDNHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QV4 or .QV42 or .QV43 or :3QV4;style chemicals stick;color identity;select .A:51 or .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:101 or .A:104 or .A:105 or .A:106 or .A:107 or .A:151 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:200 or .A:201 or .A:233 or .A:235 or .A:298 or .A:299 or .A:300 or .A:305; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE51
3.383
TRP58
3.234
TRP59
2.733
GLU60
4.620
TYR62
3.298
GLN63
2.407
HIS101
3.035
GLY104
2.882
ASN105
2.639
ALA106
2.767
VAL107
2.482
TYR151
4.115
LEU162
3.597
THR163
2.635
|
|||||
| Ligand Name: Acarbose derived pentasaccharide | Ligand Info | |||||
| Structure Description | N298S Variant of Human Pancreatic Alpha-Amylase in Complex with Nitrate and Acarbose | PDB:3BAY | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [13] |
| PDB Sequence |
YSPNTQQGRT
11 SIVHLFEWRW21 VDIALECERY31 LAPKGFGGVQ41 VSPPNENVAI51 YNPFRPWWER 61 YQPVSYKLCT71 RSGNEDEFRN81 MVTRCNNVGV91 RIYVDAVINH101 MCGNAVSAGT 111 SSTCGSYFNP121 GSRDFPAVPY131 SGWDFNDGKC141 KTGSGDIENY151 NDATQVRDCR 161 LTGLLDLALE171 KDYVRSKIAE181 YMNHLIDIGV191 AGFRLDASKH201 MWPGDIKAIL 211 DKLHNLNSNW221 FPAGSKPFIY231 QEVIDLGGEP241 IKSSDYFGNG251 RVTEFKYGAK 261 LGTVIRKWNG271 EKMSYLKNWG281 EGWGFVPSDR291 ALVFVDSHDN301 QRGHGAGGAS 311 ILTFWDARLY321 KMAVGFMLAH331 PYGFTRVMSS341 YRWPRQFQNG351 NDVNDWVGPP 361 NNNGVIKEVT371 INPDTTCGND381 WVCEHRWRQI391 RNMVIFRNVV401 DGQPFTNWYD 411 NGSNQVAFGR421 GNRGFIVFNN431 DDWSFSLTLQ441 TGLPAGTYCD451 VISGDKINGN 461 CTGIKIYVSD471 DGKAHFSISN481 SAEDPFIAIH491 AESKL
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ARE or .ARE2 or .ARE3 or :3ARE;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:101 or .A:104 or .A:151 or .A:162 or .A:163 or .A:164 or .A:165 or .A:195 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:233 or .A:235 or .A:237 or .A:240 or .A:299 or .A:300 or .A:305 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP58
3.258
TRP59
2.805
GLU60
4.780
TYR62
3.349
GLN63
3.060
HIS101
2.904
GLY104
3.816
TYR151
3.349
LEU162
3.538
THR163
2.661
GLY164
3.783
LEU165
3.100
ARG195
2.798
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Synthesis of montbretin A analogues yields potent competitive inhibitors of human pancreatic Alpha-amylase. Chem Sci. 2019 Oct 18;10(48):11073-11077. | ||||
| REF 2 | Order and disorder: differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target. J Med Chem. 2012 Nov 26;55(22):10177-86. | ||||
| REF 3 | Structures of human pancreatic Alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes. J Struct Biol. 2011 Apr;174(1):196-202. | ||||
| REF 4 | In situ extension as an approach for identifying novel alpha-amylase inhibitors. J Biol Chem. 2004 Nov 12;279(46):48282-91. | ||||
| REF 5 | Subsite mapping of the human pancreatic alpha-amylase active site through structural, kinetic, and mutagenesis techniques. Biochemistry. 2000 Apr 25;39(16):4778-91. | ||||
| REF 6 | Structural and mechanistic studies of chloride induced activation of human pancreatic alpha-amylase. Protein Sci. 2005 Mar;14(3):743-55. | ||||
| REF 7 | Acarbose rearrangement mechanism implied by the kinetic and structural analysis of human pancreatic alpha-amylase in complex with analogues and their elongated counterparts. Biochemistry. 2005 Mar 8;44(9):3347-57. | ||||
| REF 8 | Glucosyl epi-cyclophellitol allows mechanism-based inactivation and structural analysis of human pancreatic Alpha-amylase. FEBS Lett. 2016 Apr;590(8):1143-51. | ||||
| REF 9 | The amylase inhibitor montbretin A reveals a new glycosidase inhibition motif. Nat Chem Biol. 2015 Sep;11(9):691-6. | ||||
| REF 10 | Enhancing glycan stability via site-selective fluorination: modulating substrate orientation by molecular design. Chem Sci. 2020 Nov 23;12(4):1286-1294. | ||||
| REF 11 | Human pancreatic alpha-amylase in complex with mini-montbretin A | ||||
| REF 12 | Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase. Biochemistry. 2009 Nov 17;48(45):10752-64. | ||||
| REF 13 | Alternative catalytic anions differentially modulate human alpha-amylase activity and specificity. Biochemistry. 2008 Mar 18;47(11):3332-44. | ||||
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