Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T10877 | Target Info | |||
| Target Name | Cyclic ADP-ribose hydrolase 1 (CD38) | ||||
| Synonyms | cADPr hydrolase 1; T10; Cyclic ADPribose hydrolase 1; ADPribosyl cyclase 1; ADPRC 1; ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1; ADP-ribosyl cyclase 1; 2'-phospho-cyclic-ADP-ribose transferase; 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase; 2'-phospho-ADP-ribosyl cyclase | ||||
| Target Type | Successful Target | ||||
| Gene Name | CD38 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Nicotinamide | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 extracellular domain, ara-F-ribose-5'-phosphate/nicotinamide complex | PDB:3DZG | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Guanosine-5'-Triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 extracellular domain, GTP complex | PDB:3DZH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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| Ligand Name: Adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | Structural Basis for the Mechanistic Understanding Human CD38 Controlled Multiple Catalysis | PDB:2I67 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [2] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .APR or .APR2 or .APR3 or :3APR;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:185 or .A:186 or .A:189 or .A:193 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Structural Basis for the Mechanistic Understanding Human CD38 Controlled Multiple Catalysis | PDB:2I65 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
QTWSGPGTTK
57 RFPETVLARC67 VKYTEIHPEM77 RHVDCQSVWD87 AFKGAFISKH97 PCDITEEDYQ 107 PLMKLGTQTV117 PCNKILLWSR127 IKDLAHQFTQ137 VQRDMFTLED147 TLLGYLADDL 157 TWCGEFDTSK167 INYQSCPDWR177 KDCSNNPVSV187 FWKTVSRRFA197 EAACDVVHVM 207 LDGSRSKIFD217 KDSTFGSVQV227 HNLQPEKVQT237 LEAWVIHGGR247 EDSRDLCQDP 257 TIKELESIIS267 KRNIQFSCKN277 IYRPDKFLQC287 VKNPEDSSC
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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 .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:176 or .A:185 or .A:186 or .A:189 or .A:193 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU123
4.883
LEU124
3.575
TRP125
2.872
SER126
2.827
ARG127
2.607
ILE128
4.761
LYS129
3.834
LEU145
3.138
GLU146
2.747
ASP155
3.047
ASP156
4.866
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| Ligand Name: NAADP | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 E226Q mutant in complex with NAADP | PDB:4F45 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
EFWRQTWSGP
53 GTTKRFPETV63 LARCVKYTEI73 HPEMRHVDCQ83 SVWDAFKGAF93 ISKHPCDITE 103 EDYQPLMKLG113 TQTVPCNKIL123 LWSRIKDLAH133 QFTQVQRDMF143 TLEDTLLGYL 153 ADDLTWCGEF163 DTSKINYQSC173 PDWRKDCSNN183 PVSVFWKTVS193 RRFAEAACDV 203 VHVMLDGSRS213 KIFDKDSTFG223 SVQVHNLQPE233 KVQTLEAWVI243 HGGRDLCQDP 257 TIKELESIIS267 KRNIQFSCKN277 IYRPDKFLQC287 VKNPEDSSC
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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 .DN4 or .DN42 or .DN43 or :3DN4;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:129 or .A:133 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:176 or .A:177 or .A:186 or .A:189 or .A:193 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU124
4.103
TRP125
3.160
SER126
2.805
ARG127
2.690
LYS129
4.178
HIS133
4.759
LEU145
3.208
GLU146
2.803
ALA154
4.731
ASP155
2.690
ASP156
3.552
TRP176
3.041
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| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | Human CD38 ectodomain bound to a 78c-ADPR adduct | PDB:8D0M | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [4] |
| PDB Sequence |
RWRQQWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFA164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GEDSRDLCQD 256 PTIKELESII266 SKRNIQFSCK276 NIYRPDK
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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 .Q2C or .Q2C2 or .Q2C3 or :3Q2C;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:145 or .A:146 or .A:176 or .A:177 or .A:183 or .A:185 or .A:186 or .A:189 or .A:190 or .A:193 or .A:196 or .A:219 or .A:220 or .A:221 or .A:222 or .A:224 or .A:225 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU124
3.540
TRP125
2.780
SER126
2.775
ARG127
2.366
ILE128
4.757
LEU145
3.558
GLU146
2.573
TRP176
3.524
ARG177
4.722
ASN183
4.811
VAL185
3.390
SER186
2.806
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| Ligand Name: Cyclic Adenosine Diphosphate Ribose | Ligand Info | |||||
| Structure Description | Structural Basis for Formation and Hydrolysis of Calcium Messenger Cyclic ADP-ribose by Human CD38 | PDB:2O3S | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
FWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VGVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .CXR or .CXR2 or .CXR3 or :3CXR;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:185 or .A:186 or .A:189 or .A:193 or .A:220 or .A:221; 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: 2-Deoxy-2-Fluoro-5-O-Phosphono-Alpha-D-Arabinofuranose | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 extracellular domain, ara-F-ribose-5'-phosphate/nicotinamide complex | PDB:3DZG | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .RF5 or .RF52 or .RF53 or :3RF5;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; 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: Cyclic Guanosine Diphosphate-Ribose | Ligand Info | |||||
| Structure Description | Structural Basis for Formation and Hydrolysis of Calcium Messenger Cyclic ADP-ribose by Human CD38 | PDB:2O3T | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [5] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VQVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .CGR or .CGR2 or .CGR3 or :3CGR;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2R,3R,4R,5R)-5-(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-YL)-3,4-dihydroxytetrahydrofuran-2-YL]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-YL]methyl dihydrogen diphosphate | Ligand Info | |||||
| Structure Description | Structural Basis for the Mechanistic Understanding Human CD38 Controlled Multiple Catalysis | PDB:2I66 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .G1R or .G1R2 or .G1R3 or :3G1R;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:145 or .A:146 or .A:155 or .A:157 or .A:176 or .A:185 or .A:186 or .A:189 or .A:190 or .A:193 or .A:196 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU124
3.507
TRP125
2.931
SER126
2.877
ARG127
2.522
ILE128
4.746
LYS129
4.096
LEU145
3.507
GLU146
2.849
ASP155
2.973
LEU157
4.461
TRP176
2.984
VAL185
3.617
SER186
2.628
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| Ligand Name: 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose | Ligand Info | |||||
| Structure Description | Catalysis associated conformational changes revealed by human cd38 complexed with a non-hydrolyzable substrate analog | PDB:2PGJ | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [6] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .N1C or .N1C2 or .N1C3 or :3N1C;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:185 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; 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: 2-Amino-9-{5-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}phosphoryl]-Beta-D-Ribofuranosyl}-9h-Purin-6-Yl 5-O-Phosphono-Beta-D-Ribofuranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 extracellular domain, ribose-5'-phosphate intermediate/GTP complex | PDB:3DZI | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .RGT or .RGT2 or .RGT3 or :3RGT;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:157 or .A:175 or .A:176 or .A:177 or .A:185 or .A:186 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU124
3.566
TRP125
2.840
SER126
3.023
ARG127
2.958
LYS129
3.575
LEU145
3.455
GLU146
2.846
ASP155
2.970
ASP156
4.955
LEU157
4.889
ASP175
3.346
TRP176
2.794
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| Ligand Name: ara-2'F-ADPR | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 complexed with an analog ara-2'F-ADPR | PDB:3I9M | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [7] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .AVU or .AVU2 or .AVU3 or :3AVU;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:157 or .A:185 or .A:186 or .A:189 or .A:193 or .A:219 or .A:220 or .A:221 or .A:222 or .A:226; 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: beta-Nicotinamide ribose monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 extracellular domain, NMN complex | PDB:3DZK | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .NMN or .NMN2 or .NMN3 or :3NMN;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:155 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; 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: 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose | Ligand Info | |||||
| Structure Description | CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template | PDB:3U4H | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [8] |
| PDB Sequence |
QTWSGPGTTK
57 RFPETVLARC67 VKYTEIHPEM77 RHVDCQSVWD87 AFKGAFISKH97 PCDITEEDYQ 107 PLMKLGTQTV117 PCNKILLWSR127 IKDLAHQFTQ137 VQRDMFTLED147 TLLGYLADDL 157 TWCGEFDTSK167 INYQSCPDWR177 KDCSNNPVSV187 FWKTVSRRFA197 EAACDVVHVM 207 LDGSRSKIFD217 KDSTFGSVEV227 HNLQPEKVQT237 LEAWVIHGSR251 DLCQDPTIKE 261 LESIISKRNI271 QFSCKNIYRP281 DKFLQCVKNP291 EDSSC
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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 .C8R or .C8R2 or .C8R3 or :3C8R;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:185 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl [(2r,3r,4s)-4-Fluoro-3-Hydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 complexed with an analog ribo-2'F-ADP ribose | PDB:3I9N | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [7] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .AVW or .AVW2 or .AVW3 or :3AVW;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:176 or .A:177 or .A:186 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Nicotinamide guanine dinucleotide | Ligand Info | |||||
| Structure Description | Structural Basis for Formation and Hydrolysis of Calcium Messenger Cyclic ADP-ribose by Human CD38 | PDB:2O3U | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [5] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VQVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .NGD or .NGD2 or .NGD3 or :3NGD;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:176 or .A:185 or .A:186 or .A:189 or .A:193 or .A:196 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU124
3.705
TRP125
3.000
SER126
2.795
ARG127
2.714
ILE128
4.672
LYS129
4.088
LEU145
3.426
GLU146
2.873
ASP155
2.979
ASP156
4.995
TRP176
3.431
|
|||||
| Ligand Name: 4-[(2,6-Dimethylbenzyl)amino]-2-Methylquinoline-8-Carboxamide | Ligand Info | |||||
| Structure Description | Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide] | PDB:4XJT | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
WRQQWSGPGT
55 TKRFPETVLA65 RCVKYTEIHP75 EMRHVDCQSV85 WDAFKGAFIS95 KHPCDITEED 105 YQPLMKLGTQ115 TVPCNKILLW125 SRIKDLAHQF135 TQVQRDMFTL145 EDTLLGYLAD 155 DLTWCGEFAT165 SKINYQSCPD175 WRKDCSNNPV185 SVFWKTVSRR195 FAEAACDVVH 205 VMLDGSRSKI215 FDKDSTFGSV225 QVHNLQPEKV235 QTLEAWVIHG245 SRDLCQDPTI 259 KELESIISKR269 NIQFSCKNIY279 RPDKFLQCVK289 N
|
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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 .41Z or .41Z2 or .41Z3 or :341Z;style chemicals stick;color identity;select .A:125 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:185 or .A:186 or .A:187 or .A:189 or .A:190 or .A:193 or .A:220 or .A:221 or .A:224 or .A:225 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2r,3r,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3-Hydroxy-4-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl [(2r,3s,4s)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate | Ligand Info | |||||
| Structure Description | Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide] | PDB:4XJT | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
WRQQWSGPGT
55 TKRFPETVLA65 RCVKYTEIHP75 EMRHVDCQSV85 WDAFKGAFIS95 KHPCDITEED 105 YQPLMKLGTQ115 TVPCNKILLW125 SRIKDLAHQF135 TQVQRDMFTL145 EDTLLGYLAD 155 DLTWCGEFAT165 SKINYQSCPD175 WRKDCSNNPV185 SVFWKTVSRR195 FAEAACDVVH 205 VMLDGSRSKI215 FDKDSTFGSV225 QVHNLQPEKV235 QTLEAWVIHG245 SRDLCQDPTI 259 KELESIISKR269 NIQFSCKNIY279 RPDKFLQCVK289 N
|
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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 .NA7 or .NA72 or .NA73 or :3NA7;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:176 or .A:186 or .A:193 or .A:196 or .A:219 or .A:220 or .A:221 or .A:222 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-O-phosphono-alpha-D-ribofuranose | Ligand Info | |||||
| Structure Description | Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide] | PDB:4XJS | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [9] |
| PDB Sequence |
WRQQWSGPGT
55 TKRFPETVLA65 RCVKYTEIHP75 EMRHVDCQSV85 WDAFKGAFIS95 KHPCDITEED 105 YQPLMKLGTQ115 TVPCNKILLW125 SRIKDLAHQF135 TQVQRDMFTL145 EDTLLGYLAD 155 DLTWCGEFAT165 SKINYQSCPD175 WRKDCSNNPV185 SVFWKTVSRR195 FAEAACDVVH 205 VMLDGSRSKI215 FDKDSTFGSV225 EVHNLQPEKV235 QTLEAWVIHG245 SRDLCQDPTI 259 KELESIISKR269 NIQFSCKNIY279 RPDKFLQCV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HSX or .HSX2 or .HSX3 or :3HSX;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Fluoro-2-Methyl-4-[(2,3,6-Trichlorobenzyl)amino]quinoline-8-Carboxamide | Ligand Info | |||||
| Structure Description | Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide] | PDB:4XJS | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [9] |
| PDB Sequence |
WRQQWSGPGT
55 TKRFPETVLA65 RCVKYTEIHP75 EMRHVDCQSV85 WDAFKGAFIS95 KHPCDITEED 105 YQPLMKLGTQ115 TVPCNKILLW125 SRIKDLAHQF135 TQVQRDMFTL145 EDTLLGYLAD 155 DLTWCGEFAT165 SKINYQSCPD175 WRKDCSNNPV185 SVFWKTVSRR195 FAEAACDVVH 205 VMLDGSRSKI215 FDKDSTFGSV225 EVHNLQPEKV235 QTLEAWVIHG245 SRDLCQDPTI 259 KELESIISKR269 NIQFSCKNIY279 RPDKFLQCV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .733 or .7332 or .7333 or :3733;style chemicals stick;color identity;select .A:125 or .A:129 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:185 or .A:186 or .A:189 or .A:190 or .A:193 or .A:219 or .A:220 or .A:221 or .A:224 or .A:225 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | X-ray structure of human CD38 catalytic domain with 2'-Cl-araNAD+ | PDB:6VUA | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [10] |
| PDB Sequence |
WRQQWSGPGT
55 TKRFPETVLA65 RCVKYTEIHP75 EMRHVDCQSV85 WDAFKGAFIS95 KHPCDITEED 105 YQPLMKLGTQ115 TVPCNKILLW125 SRIKDLAHQF135 TQVQRDMFTL145 EDTLLGYLAD 155 DLTWCGEFAT165 SKINYQSCPD175 WRKDCSNNPV185 SVFWKTVSRR195 FAEAACDVVH 205 VMLDGSRSKI215 FDKDSTFGSV225 EVHNLQPEKV235 QTLEAWVIHG245 GREDSRDLCQ 255 DPTIKELESI265 ISKRNIQFSC275 KNIYRPDKFL285 QCVKNPEDSS295 CTSEI |
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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 .ROJ or .ROJ2 or .ROJ3 or :3ROJ;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:157 or .A:185 or .A:186 or .A:189 or .A:193 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of wild type human CD38 in complex with NAADP and ADPRP | PDB:4F46 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [11] |
| PDB Sequence |
EFWRQTWSGP
53 GTTKRFPETV63 LARCVKYTEI73 HPEMRHVDCQ83 SVWDAFKGAF93 ISKHPCDITE 103 EDYQPLMKLG113 TQTVPCNKIL123 LWSRIKDLAH133 QFTQVQRDMF143 TLEDTLLGYL 153 ADDLTWCGEF163 DTSKINYQSC173 PDWRKDCSNN183 PVSVFWKTVS193 RRFAEAACDV 203 VHVMLDGSRS213 KIFDKDSTFG223 SVEVHNLQPE233 KVQTLEAWVI243 HGGREDSRDL 253 CQDPTIKELE263 SIISKRNIQF273 SCKNIYRPDK283 FLQCVKNP
|
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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 .DVN or .DVN2 or .DVN3 or :3DVN;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:155 or .A:156 or .A:157 or .A:158 or .A:185 or .A:189 or .A:193 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-O-[(R)-{[(S)-[4-(8-Amino-6-Oxo-1,6-Dihydro-9h-Purin-9-Yl)butoxy](Hydroxy)phosphoryl]oxy}(Hydroxy)phosphoryl]-Alpha-D-Ribofuranose | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 in complex with hydrolysed compound JMS713 | PDB:4TMF | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [12] |
| PDB Sequence |
QTWSGPGTTK
57 RFPETVLARC67 VKYTEIHPEM77 RHVDCQSVWD87 AFKGAFISKH97 PCDITEEDYQ 107 PLMKLGTQTV117 PCNKILLWSR127 IKDLAHQFTQ137 VQRDMFTLED147 TLLGYLADDL 157 TWCGEFDTSK167 INYQSCPDWR177 KDCSNNPVSV187 FWKTVSRRFA197 EAACDVVHVM 207 LDGSRSKIFD217 KDSTFGSVEV227 HNLQPEKVQT237 LEAWVIHGRD252 LCQDPTIKEL 262 ESIISKRNIQ272 FSCKNIYRPD282 KFLQCVKNPE292 DSSC
|
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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 .JS2 or .JS22 or .JS23 or :3JS2;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:129 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:157 or .A:185 or .A:189 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU123
4.917
LEU124
3.466
TRP125
2.886
SER126
2.613
ARG127
2.530
LYS129
3.587
LEU145
3.148
GLU146
2.609
ALA154
4.397
ASP155
3.488
ASP156
2.674
|
|||||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human CD38 in Complex with 4'-Thioribose NAD+ | PDB:6EDR | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [13] |
| PDB Sequence |
SRWRQQWSGP
53 GTTKRFPETV63 LARCVKYTEI73 HPEMRHVDCQ83 SVWDAFKGAF93 ISKHPCDITE 103 EDYQPLMKLG113 TQTVPCNKIL123 LWSRIKDLAH133 QFTQVQRDMF143 TLEDTLLGYL 153 ADDLTWCGEF163 ATSKINYQSC173 PDWRKDCSNN183 PVSVFWKTVS193 RRFAEAACDV 203 VHVMLDGSRS213 KIFDKDSTFG223 SVEVHNLQPE233 KVQTLEAWVI243 HGGREDSRDL 253 CQDPTIKELE263 SIISKRNIQF273 SCKNIYRPDK283 FLQCVKNPE
|
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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 .ZNA or .ZNA2 or .ZNA3 or :3ZNA;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:156 or .A:185 or .A:186 or .A:189 or .A:193 or .A:219 or .A:220 or .A:221 or .A:222 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-O-[(S)-Butoxy(Hydroxy)phosphoryl]-2-Deoxy-2-Fluoro-Alpha-D-Arabinofuranose | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 in complex with compound CZ-27 | PDB:3ROK | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [14] |
| PDB Sequence |
WRQTWSGPGT
55 TKRFPETVLA65 RCVKYTEIHP75 EMRHVDCQSV85 WDAFKGAFIS95 KHPCDITEED 105 YQPLMKLGTQ115 TVPCNKILLW125 SRIKDLAHQF135 TQVQRDMFTL145 EDTLLGYLAD 155 DLTWCGEFDT165 SKINYQSCPD175 WRKDCSNNPV185 SVFWKTVSRR195 FAEAACDVVH 205 VMLDGSRSKI215 FDKDSTFGSV225 EVHNLQPEKV235 QTLEAWVIHG245 GREDSRDLCQ 255 DPTIKELESI265 ISKRNIQFSC275 KNIYRPDKFL285 QCVKNPEDSS295 C |
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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 .27C or .27C2 or .27C3 or :327C;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:193 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-Deoxy-2-Fluoro-5-O-Phosphono-Alpha-D-Ribofuranose | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 in complex with compound CZ-50b | PDB:3ROP | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [14] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .50A or .50A2 or .50A3 or :350A;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:193 or .A:196 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Deoxy-2-Fluoro-5-O-Thiophosphono-Alpha-D-Arabinofuranose | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 in complex with compound CZ-48 | PDB:3ROM | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [14] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .48Z or .48Z2 or .48Z3 or :348Z;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:189 or .A:193 or .A:220 or .A:221 or .A:222 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r,3r,4s,5s)-4-Fluoro-3,5-Dihydroxytetrahydrofuran-2-Yl 2-Phenylethyl Hydrogen (S)-Phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human CD38 in complex with compound CZ-46 | PDB:3ROQ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [14] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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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 .46Z or .46Z2 or .46Z3 or :346Z;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:176 or .A:177 or .A:189 or .A:193 or .A:217 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cyclic adenosine 5'-diphosphocarbocyclic ribose | Ligand Info | |||||
| Structure Description | CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template | PDB:3U4I | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [8] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 SRDLCQDPTI 259 KELESIISKR269 NIQFSCKNIY279 RPDKFLQCVK289 NPEDSSC
|
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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 .CVR or .CVR2 or .CVR3 or :3CVR;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:127 or .A:145 or .A:146 or .A:185 or .A:186 or .A:189 or .A:193 or .A:196 or .A:219 or .A:220 or .A:221 or .A:222 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Covalent and noncovalent intermediates of an NAD utilizing enzyme, human CD38. Chem Biol. 2008 Oct 20;15(10):1068-78. | ||||
| REF 2 | Structural basis for the mechanistic understanding of human CD38-controlled multiple catalysis. J Biol Chem. 2006 Oct 27;281(43):32861-9. | ||||
| REF 3 | Crystal Structures of Human CD38 in Complex with NAADP and ADPRP | ||||
| REF 4 | Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease. Neuron. 2022 Nov 16;110(22):3711-3726.e16. | ||||
| REF 5 | Structural basis for formation and hydrolysis of the calcium messenger cyclic ADP-ribose by human CD38. J Biol Chem. 2007 Feb 23;282(8):5853-61. | ||||
| REF 6 | Catalysis-associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable substrate analog. J Biol Chem. 2007 Aug 24;282(34):24825-32. | ||||
| REF 7 | Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase. J Biol Chem. 2009 Oct 2;284(40):27637-45. | ||||
| REF 8 | CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template. PLoS One. 2013 Jun 19;8(6):e66247. | ||||
| REF 9 | Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38. J Med Chem. 2015 Sep 10;58(17):7021-56. | ||||
| REF 10 | Synthesis of site-specific antibody-drug conjugates by ADP-ribosyl cyclases. Sci Adv. 2020 Jun 3;6(23):eaba6752. | ||||
| REF 11 | Crystal Structures of Human CD38 in Complex with NAADP and ADPRP | ||||
| REF 12 | Cyclic adenosine 5'-diphosphate ribose analogs without a "southern" ribose inhibit ADP-ribosyl cyclase-hydrolase CD38. J Med Chem. 2014 Oct 23;57(20):8517-29. | ||||
| REF 13 | Facile chemoenzymatic synthesis of a novel stable mimic of NAD(). Chem Sci. 2018 Oct 15;9(44):8337-8342. | ||||
| REF 14 | Catalysis-based inhibitors of the calcium signaling function of CD38. Biochemistry. 2012 Jan 10;51(1):555-64. | ||||
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