Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T25163 | Target Info | |||
| Target Name | Carbamoyl-phosphate synthetase I (CPS1) | ||||
| Synonyms | Carbamoyl-phosphate synthase [ammonia], mitochondrial; CPSase I; CPS1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CPS1 | ||||
| Biochemical Class | Carbon-nitrogen ligase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Carbamoyl phosphate synthetase I (CPS1), ligand-bound form | PDB:5DOU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
AQTAHIVLED
52 GTKMKGYSFG62 HPSSVAGEVV72 FNTGLGGYPE82 AITDPAYKGQ92 ILTMANPIIG 102 NGGAPDTTAL112 DELGLSKYLE122 SNGIKVSGLL132 VLDYSKDYNH142 WLATKSLGQW 152 LQEEKVPAIY162 GVDTRMLTKI172 IRDKGTMLGK182 IEFEGQPVDF192 VDPNKQNLIA 202 EVSTKDVKVY212 GKGNPTKVVA222 VDCGIKNNVI232 RLLVKRGAEV242 HLVPWNHDFT 252 KMEYDGILIA262 GGPGNPALAE272 PLIQNVRKIL282 ESDRKEPLFG292 ISTGNLITGL 302 AAGAKTYKMS312 MANRGQNQPV322 LNITNKQAFI332 TAQNHGYALD342 NTLPAGWKPL 352 FVNVNDQTNE362 GIMHESKPFF372 AVQFHPEVTP382 GPIDTEYLFD392 SFFSLIKKGK 402 ATTITSVLPK412 PALVASRVEV422 SKVLILGSGG432 LSIGQAGEFD442 YSGSQAVKAM 452 KEENVKTVLM462 NPNIASVQTN472 EVGLKQADTV482 YFLPITPQFV492 TEVIKAEQPD 502 GLILGMGGQT512 ALNCGVELFK522 RGVLKEYGVK532 VLGTSVESIM542 ATEDRQLFSD 552 KLNEINEKIA562 PSFAVESIED572 ALKAADTIGY582 PVMIRSAYAL592 GGLGSGICPN 602 RETLMDLSTK612 AFAMTNQILV622 EKSVTGWKEI632 EYEVVRDADD642 NCVTVCNMEN 652 VDAMGVHTGD662 SVVVAPAQTL672 SNAEFQMLRR682 TSINVVRHLG692 IVGECNIQFA 702 LHPTSMEYCI712 IEVNARLSRS722 SALASKATGY732 PLAFIAAKIA742 LGIPLPEIKN 752 VVSGKTSACF762 EPSLDYMVTK772 IPRWDLDRFH782 GTSSRIGSSM792 KSVGEVMAIG 802 RTFEESFQKA812 LRMCHPSIEG822 FTPRLPMNKE832 WPSNLDLRKE842 LSEPSSTRIY 852 AIAKAIDDNM862 SLDEIEKLTY872 IDKWFLYKMR882 DILNMEKTLK892 GLNSESMTEE 902 TLKRAKEIGF912 SDKQISKCLG922 LTEAQTRELR932 LKKNIHPWVK942 QIDTLAAEYP 952 SVTNYLYVTY962 NGQEHDVNFD972 DHGMMVLGCG982 PYHIGSSVEF992 DWCAVSSIRT 1002 LRQLGKKTVV1012 VNCNPETVST1022 DFDECDKLYF1032 EELSLERILD1042 IYHQEACGGC 1052 IISVGGQIPN1062 NLAVPLYKNG1072 VKIMGTSPLQ1082 IDRAEDRSIF1092 SAVLDELKVA 1102 QAPWKAVNTL1112 NEALEFAKSV1122 DYPCLLRMNV1141 VFSEDPVVLT1167 KFVEGAREVE 1177 MDAVGKDGRV1187 ISHAISEHVE1197 DAGVHSGDAT1207 LMLPTQTISQ1217 GAIEKVKDAT 1227 RKIAKAFAIS1237 GPFNVQFLVK1247 GNDVLVIECN1257 LRASRSFPFV1267 SKTLGVDFID 1277 VATKVMIGEN1287 VDEKHLPTLD1297 HPIIPADYVA1307 IKAPMFSWPR1317 LRDADPILRC 1327 EMASTGEVAC1337 FGEGIHTAFL1347 KAMLSTGFKI1357 PQKGILIGIQ1367 QSFRPRFLGV 1377 AEQLHNEGFK1387 LFATEATSDW1397 LNANNVPATP1407 VAWPSQEGQN1417 PSLSSIRKLI 1427 RDGSIDLVIN1437 LPNNNTKFVH1447 DNYVIRRTAV1457 DSGIPLLTNF1467 QVTKLFAEAV 1477 QKDSKSLFHY1491 RQ
|
|||||
|
|
ARG547
3.250
MET585
3.551
ARG587
2.475
ALA591
3.450
LEU592
3.251
GLY593
3.264
GLY594
2.601
LEU595
4.264
ILE599
4.740
GLU623
2.634
LYS624
3.024
SER625
3.588
VAL626
2.861
THR627
3.473
GLU631
2.543
ALA655
4.699
MET656
3.557
GLY657
3.179
VAL658
3.189
HIS659
2.471
THR660
3.688
GLN700
2.719
ILE713
3.640
GLU714
2.754
ASN716
4.137
SER790
3.511
ALA1104
3.746
LEU1127
3.305
ARG1129
3.669
MET1139
3.528
THR1167
4.155
LYS1168
2.858
PHE1169
3.455
VAL1170
2.875
GLU1175
2.479
ALA1199
3.690
GLY1200
3.129
VAL1201
2.845
HIS1202
3.018
SER1203
3.207
GLN1243
3.059
LEU1245
3.491
ILE1254
3.538
GLU1255
2.934
CYS1327
3.840
|
|||||
| Ligand Name: Glutarate | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with glutarylated CPS1-peptide | PDB:4UTR | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
|
||||||
| Ligand Name: 3-nitropropionate | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3-nitro- propionylated CPS1-peptide | PDB:4UTX | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3NP or .3NP2 or .3NP3 or :33NP;style chemicals stick;color identity;select .C:4 or .C:5; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ADIPATE | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with adipoylated CPS1-peptide | PDB:4UTZ | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0L1 or .0L12 or .0L13 or :30L1;style chemicals stick;color identity;select .D:4 or .D:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide | Ligand Info | |||||
| Structure Description | CPS1 bound to allosteric inhibitor H3B-193 | PDB:6UEL | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
AQTAHIVLED
52 GTKMKGYSFG62 HPSSVAGEVV72 FNTGLGGYPE82 AITDPAYKGQ92 ILTMANPIIG 102 NGGAPDTTAL112 DELGLSKYLE122 SNGIKVSGLL132 VLDYSKDYNH142 WLATKSLGQW 152 LQEEKVPAIY162 GVDTRMLTKI172 IRDKGTMLGK182 IEFEGQPVDF192 VDPNKQNLIA 202 EVSTKDVKVY212 GKGNPTKVVA222 VDCGIKNNVI232 RLLVKRGAEV242 HLVPWNHDFT 252 KMEYDGILIA262 GGPGNPALAE272 PLIQNVRKIL282 ESDRKEPLFG292 ISTGNLITGL 302 AAGAKTYKMS312 MANRGQNQPV322 LNITNKQAFI332 TAQNHGYALD342 NTLPAGWKPL 352 FVNVNDQTNE362 GIMHESKPFF372 AVQFHPEVTP382 GPIDTEYLFD392 SFFSLIKKGK 402 ATTITSVLPS418 RVEVSKVLIL428 GSGGLSIGQA438 GEFDYSGSQA448 VKAMKEENVK 458 TVLMNPNIAS468 VQTNEVGLKQ478 ADTVYFLPIT488 PQFVTEVIKA498 EQPDGLILGM 508 GGQTALNCGV518 ELFKRGVLKE528 YGVKVLGTSV538 ESIMATEDRQ548 LFSDKLNEIN 558 EKIKSVTGWK630 EIEYEVVRDA640 DDNCVTVCNM650 ENVDAMTGDS663 VVVAPAQTLS 673 NAEFQMLRRT683 SINVVRHLGI693 VGECNIQFAL703 HPTSMEYCII713 EVNARLSRSS 723 ALASKATGYP733 LAFIAAKIAL743 GIPLPEIKNV753 VSGKTSACFE763 PSLDYMVTKI 773 PRWDLDRFIG789 SSMKSVGEVM799 AIGRTFEESF809 QKALRMCHPS819 IEGFTPRLPM 829 NKEWPSNLDL839 RKELSEPSST849 RIYAIAKAID859 DNMSLDEIEK869 LTYIDKWFLY 879 KMRDILNMEK889 TLKGLNSESM899 TEETLKRAKE909 IGFSDKQISK919 CLGLTEAQTR 929 ELRLKKNIHP939 WVKQIDTLAA949 EYPSVTNYLY959 VTYNGQEHDV969 NFDDHGMMVL 979 GCGPYHIGSS989 VEFDWCAVSS999 IRTLRQLGKK1009 TVVVNCNPET1019 VSTDFDECDK 1029 LYFEELSLER1039 ILDIYHQEAC1049 GGCIISVGGQ1059 IPNNLAVPLY1069 KNGVKIMGTS 1079 PLQIDRAEDR1089 SIFSAVLDEL1099 KVAQAPWKAV1109 NTLNEALEFA1119 KSVDYPCLLR 1129 PPVVLTKFVE1171 GAREVEMDAV1181 GKDGRVISHA1191 ISEHVEDAGV1201 HSGDATLMLP 1211 TQTISQGAIE1221 KVKDATRKIA1231 KAFAISGPFN1241 VQFLVKGNDV1251 LVIECNLRAS 1261 RSFPFVSKTL1271 GVDFIDVATK1281 VMIGENVDEK1291 HLPTLDHPII1301 PADYVAIKAP 1311 MFSWPRLRDL1325 RCEMASTGEV1335 ACFGEGIHTA1345 FLKAMLSTGF1355 KIPQKGILIG 1365 IQQSFRPRFL1375 GVAEQLHNEG1385 FKLFATEATS1395 DWLNANNVPA1405 TPVAWPSQEG 1415 QNPSLSSIRK1425 LIRDGSIDLV1435 INLPNNNTKF1445 VHDNYVIRRT1455 AVDSGIPLLT 1465 NFQVTKLFAE1475 AVQKSSKSLF1489 HYR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q5A or .Q5A2 or .Q5A3 or :3Q5A;style chemicals stick;color identity;select .A:653 or .A:654 or .A:656 or .A:664 or .A:773 or .A:774 or .A:775 or .A:776 or .A:778 or .A:779 or .A:781 or .A:809 or .A:813 or .A:816 or .A:817 or .A:819 or .A:820 or .A:829 or .A:847 or .A:848 or .A:849 or .A:850 or .A:851 or .A:852 or .A:854 or .A:873 or .A:881; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL653
3.771
ASP654
3.172
MET656
3.850
VAL664
3.641
ILE773
3.598
PRO774
4.911
ARG775
3.367
TRP776
3.442
LEU778
3.793
ASP779
3.679
PHE781
4.237
PHE809
3.199
LEU813
4.331
CYS816
3.636
|
|||||
| Ligand Name: (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone | Ligand Info | |||||
| Structure Description | CPS1 bound to allosteric inhibitor H3B-374 | PDB:6W2J | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [4] |
| PDB Sequence |
AQTAHIVLED
52 GTKMKGYSFG62 HPSSVAGEVV72 FNTGLGGYPE82 AITDPAYKGQ92 ILTMANPIIG 102 NGGAPDTTAL112 DELGLSKYLE122 SNGIKVSGLL132 VLDYSKDYNH142 WLATKSLGQW 152 LQEEKVPAIY162 GVDTRMLTKI172 IRDKGTMLGK182 IEFEGQPVDF192 VDPNKQNLIA 202 EVSTKDVKVY212 GKGNPTKVVA222 VDCGIKNNVI232 RLLVKRGAEV242 HLVPWNHDFT 252 KMEYDGILIA262 GGPGNPALAE272 PLIQNVRKIL282 ESDRKEPLFG292 ISTGNLITGL 302 AAGAKTYKMS312 MANRGQNQPV322 LNITNKQAFI332 TAQNHGYALD342 NTLPAGWKPL 352 FVNVNDQTNE362 GIMHESKPFF372 AVQFHPEVTP382 GPIDTEYLFD392 SFFSLIKKGK 402 ATTITSVLPK412 PASRVEVSKV425 LILGSGGLSI435 GQAGEFDYSG445 SQAVKAMKEE 455 NVKTVLMNPN465 IASVQTNEVG475 LKQADTVYFL485 PITPQFVTEV495 IKAEQPDGLI 505 LGMGGQTALN515 CGVELFKRGV525 LKEYGVKVLG535 TSVESIMATE545 DRQLFSDKLN 555 EINEKIAPSF565 AVESIEDALK575 AADTIGYPVM585 IRSAYAGSGI599 CPNRETLMDL 609 STKAFAMTNQ619 ILVEKSVTGW629 KEIEYEVVRD639 ADDNCVTVCN649 MENVDAMGVH 659 TGDSVVVAPA669 QTLSNAEFQM679 LRRTSINVVR689 HLGIVGECNI699 QFALHPTSME 709 YCIIEVNARL719 SRSSALASKA729 TGYPLAFIAA739 KIALGIPLPE749 IKNVVSGKTS 759 ACFEPSLDYM769 VTKIPRWDLD779 RFHGIGSSMK793 SVGEVMAIGR803 TFEESFQKAL 813 RMCHPSIEGF823 TPRLPMNKEW833 PSNLDLRKEL843 SEPSSTRIYA853 IAKAIDDNMS 863 LDEIEKLTYI873 DKWFLYKMRD883 ILNMEKTLKG893 LNSESMTEET903 LKRAKEIGFS 913 DKQISKCLGL923 TEAQTRELRL933 KKNIHPWVKQ943 IDTLAAEYPS953 VTNYLYVTYN 963 GQEHDVNFDD973 HGMMVLGCGP983 YHIGSSVEFD993 WCAVSSIRTL1003 RQLGKKTVVV 1013 NCNPETVSTD1023 FDECDKLYFE1033 ELSLERILDI1043 YHQEACGGCI1053 ISVGGQIPNN 1063 LAVPLYKNGV1073 KIMGTSPLQI1083 DRAEDRSIFS1093 AVLDELKVAQ1103 APWKAVNTLN 1113 EALEFAKSVD1123 YPCLLRPMNV1141 VFSEDEMKKF1151 LEPVVLTKFV1170 EGAREVEMDA 1180 VGKDGRVISH1190 AISEHVEDAG1200 VHSGDATLML1210 PTQTISQGAI1220 EKVKDATRKI 1230 AKAFAISGPF1240 NVQFLVKGND1250 VLVIECNLRA1260 SRSFPFVSKT1270 LGVDFIDVAT 1280 KVMIGENVDE1290 KHLPTLDHPI1300 IPADYVAIKA1310 PMFSWPRLRD1320 ADPILRCEMA 1330 STGEVACFGE1340 GIHTAFLKAM1350 LSTGFKIPQK1360 GILIGIQQSF1370 RPRFLGVAEQ 1380 LHNEGFKLFA1390 TEATSDWLNA1400 NNVPATPVAW1410 PSQEGQNPSL1420 SSIRKLIRDG 1430 SIDLVINLPN1440 NNTKFVHDNY1450 VIRRTAVDSG1460 IPLLTNFQVT1470 KLFAEAVQKS 1480 SKSLFHYRQY1494 SA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .374 or .3742 or .3743 or :3374;style chemicals stick;color identity;select .A:653 or .A:654 or .A:656 or .A:664 or .A:773 or .A:774 or .A:775 or .A:776 or .A:778 or .A:779 or .A:780 or .A:781 or .A:809 or .A:813 or .A:816 or .A:817 or .A:820 or .A:847 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:873 or .A:881; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL653
4.125
ASP654
3.313
MET656
3.271
VAL664
3.433
ILE773
3.884
PRO774
3.531
ARG775
3.351
TRP776
2.773
LEU778
3.838
ASP779
3.378
ARG780
3.367
PHE781
3.506
PHE809
3.453
|
|||||
| Ligand Name: N-Acetyl-L-glutamic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Carbamoyl phosphate synthetase I (CPS1), ligand-bound form | PDB:5DOU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
AQTAHIVLED
52 GTKMKGYSFG62 HPSSVAGEVV72 FNTGLGGYPE82 AITDPAYKGQ92 ILTMANPIIG 102 NGGAPDTTAL112 DELGLSKYLE122 SNGIKVSGLL132 VLDYSKDYNH142 WLATKSLGQW 152 LQEEKVPAIY162 GVDTRMLTKI172 IRDKGTMLGK182 IEFEGQPVDF192 VDPNKQNLIA 202 EVSTKDVKVY212 GKGNPTKVVA222 VDCGIKNNVI232 RLLVKRGAEV242 HLVPWNHDFT 252 KMEYDGILIA262 GGPGNPALAE272 PLIQNVRKIL282 ESDRKEPLFG292 ISTGNLITGL 302 AAGAKTYKMS312 MANRGQNQPV322 LNITNKQAFI332 TAQNHGYALD342 NTLPAGWKPL 352 FVNVNDQTNE362 GIMHESKPFF372 AVQFHPEVTP382 GPIDTEYLFD392 SFFSLIKKGK 402 ATTITSVLPK412 PALVASRVEV422 SKVLILGSGG432 LSIGQAGEFD442 YSGSQAVKAM 452 KEENVKTVLM462 NPNIASVQTN472 EVGLKQADTV482 YFLPITPQFV492 TEVIKAEQPD 502 GLILGMGGQT512 ALNCGVELFK522 RGVLKEYGVK532 VLGTSVESIM542 ATEDRQLFSD 552 KLNEINEKIA562 PSFAVESIED572 ALKAADTIGY582 PVMIRSAYAL592 GGLGSGICPN 602 RETLMDLSTK612 AFAMTNQILV622 EKSVTGWKEI632 EYEVVRDADD642 NCVTVCNMEN 652 VDAMGVHTGD662 SVVVAPAQTL672 SNAEFQMLRR682 TSINVVRHLG692 IVGECNIQFA 702 LHPTSMEYCI712 IEVNARLSRS722 SALASKATGY732 PLAFIAAKIA742 LGIPLPEIKN 752 VVSGKTSACF762 EPSLDYMVTK772 IPRWDLDRFH782 GTSSRIGSSM792 KSVGEVMAIG 802 RTFEESFQKA812 LRMCHPSIEG822 FTPRLPMNKE832 WPSNLDLRKE842 LSEPSSTRIY 852 AIAKAIDDNM862 SLDEIEKLTY872 IDKWFLYKMR882 DILNMEKTLK892 GLNSESMTEE 902 TLKRAKEIGF912 SDKQISKCLG922 LTEAQTRELR932 LKKNIHPWVK942 QIDTLAAEYP 952 SVTNYLYVTY962 NGQEHDVNFD972 DHGMMVLGCG982 PYHIGSSVEF992 DWCAVSSIRT 1002 LRQLGKKTVV1012 VNCNPETVST1022 DFDECDKLYF1032 EELSLERILD1042 IYHQEACGGC 1052 IISVGGQIPN1062 NLAVPLYKNG1072 VKIMGTSPLQ1082 IDRAEDRSIF1092 SAVLDELKVA 1102 QAPWKAVNTL1112 NEALEFAKSV1122 DYPCLLRMNV1141 VFSEDPVVLT1167 KFVEGAREVE 1177 MDAVGKDGRV1187 ISHAISEHVE1197 DAGVHSGDAT1207 LMLPTQTISQ1217 GAIEKVKDAT 1227 RKIAKAFAIS1237 GPFNVQFLVK1247 GNDVLVIECN1257 LRASRSFPFV1267 SKTLGVDFID 1277 VATKVMIGEN1287 VDEKHLPTLD1297 HPIIPADYVA1307 IKAPMFSWPR1317 LRDADPILRC 1327 EMASTGEVAC1337 FGEGIHTAFL1347 KAMLSTGFKI1357 PQKGILIGIQ1367 QSFRPRFLGV 1377 AEQLHNEGFK1387 LFATEATSDW1397 LNANNVPATP1407 VAWPSQEGQN1417 PSLSSIRKLI 1427 RDGSIDLVIN1437 LPNNNTKFVH1447 DNYVIRRTAV1457 DSGIPLLTNF1467 QVTKLFAEAV 1477 QKDSKSLFHY1491 RQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NLG or .NLG2 or .NLG3 or :3NLG;style chemicals stick;color identity;select .A:1365 or .A:1366 or .A:1367 or .A:1391 or .A:1392 or .A:1393 or .A:1394 or .A:1410 or .A:1437 or .A:1438 or .A:1439 or .A:1440 or .A:1442 or .A:1443 or .A:1444 or .A:1445 or .A:1449; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-(-)-Phenylsuccinic acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3-phenyl- succinylated CPS1-peptide | PDB:4UTV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSL or .FSL2 or .FSL3 or :3FSL;style chemicals stick;color identity;select .C:4 or .C:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-(+)-Phenylsuccinic acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3-phenyl- succinylated CPS1-peptide | PDB:4UTV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F9V or .F9V2 or .F9V3 or :3F9V;style chemicals stick;color identity;select .C:4 or .C:5; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Carbobenzyloxy-L-aspartic acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3S-Z-amino- succinylated CPS1-peptide | PDB:4UUA | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NX6 or .NX62 or .NX63 or :3NX6;style chemicals stick;color identity;select .D:4; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-2-Butylbutanedioic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 2R-butyl- succinylated CPS1-peptide | PDB:4UUB | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SU8 or .SU82 or .SU83 or :3SU8;style chemicals stick;color identity;select .D:4; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,2-Dimethylsuccinic acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3,3-dimethyl- succinylated CPS1-peptide | PDB:4UU8 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WOC or .WOC2 or .WOC3 or :3WOC;style chemicals stick;color identity;select .D:4 or .D:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-(+)-Methylsuccinic acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3-methyl- succinylated CPS1-peptide | PDB:4UU7 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JO3 or .JO32 or .JO33 or :3JO3;style chemicals stick;color identity;select .D:4 or .D:5; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-(-)-Methylsuccinic acid | Ligand Info | |||||
| Structure Description | Crystal structure of zebrafish Sirtuin 5 in complex with 3-methyl- succinylated CPS1-peptide | PDB:4UU7 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
GVLKEYGV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SUH or .SUH2 or .SUH3 or :3SUH;style chemicals stick;color identity;select .D:4 or .D:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of human carbamoyl phosphate synthetase: deciphering the on/off switch of human ureagenesis. Sci Rep. 2015 Nov 23;5:16950. | ||||
| REF 2 | Chemical probing of the human sirtuin 5 active site reveals its substrate acyl specificity and peptide-based inhibitors. Angew Chem Int Ed Engl. 2014 Sep 26;53(40):10728-32. | ||||
| REF 3 | Small Molecule Inhibition of CPS1 Activity through an Allosteric Pocket. Cell Chem Biol. 2020 Mar 19;27(3):259-268.e5. | ||||
| REF 4 | Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. ACS Med Chem Lett. 2020 May 26;11(6):1305-1309. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.