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6FMD

Targeting myeloid differentiation using potent human dihydroorotate dehydrogenase (hDHODH) inhibitors based on 2-hydroxypyrazolo[1,5-a]pyridine scaffold

Functional Information from GO Data
ChainGOidnamespacecontents
A0004151molecular_functiondihydroorotase activity
A0004152molecular_functiondihydroorotate dehydrogenase activity
A0005515molecular_functionprotein binding
A0005654cellular_componentnucleoplasm
A0005737cellular_componentcytoplasm
A0005739cellular_componentmitochondrion
A0005743cellular_componentmitochondrial inner membrane
A0005829cellular_componentcytosol
A0006207biological_process'de novo' pyrimidine nucleobase biosynthetic process
A0006221biological_processpyrimidine nucleotide biosynthetic process
A0006225biological_processUDP biosynthetic process
A0009220biological_processpyrimidine ribonucleotide biosynthetic process
A0016020cellular_componentmembrane
A0016491molecular_functionoxidoreductase activity
A0016627molecular_functionoxidoreductase activity, acting on the CH-CH group of donors
A0044205biological_process'de novo' UMP biosynthetic process
A0106430molecular_functiondihydroorotate dehydrogenase (quinone) activity
Functional Information from PDB Data
site_idAC1
Number of Residues17
Detailsbinding site for residue DUH A 401
ChainResidue
AMET43
ALEU68
AVAL134
AARG136
ATYR356
ALEU359
ATHR360
APRO364
AHOH597
ALEU46
AGLN47
APRO52
AALA55
AHIS56
AALA59
APHE62
ALEU67

site_idAC2
Number of Residues4
Detailsbinding site for residue CL A 402
ChainResidue
AGLN165
APRO204
AARG298
ASER299

site_idAC3
Number of Residues3
Detailsbinding site for residue CL A 403
ChainResidue
AARG245
ATHR301
AGLY302

site_idAC4
Number of Residues25
Detailsbinding site for residue FMN A 404
ChainResidue
AALA95
AALA96
AGLY97
ALYS100
AGLY119
ASER120
AASN145
AASN181
AASN212
ALYS255
ATHR283
AASN284
ATHR285
ASER305
AGLY306
ALEU309
AVAL333
AGLY334
AGLY335
ALEU355
ATYR356
ATHR357
AORO411
AHOH522
AHOH533

site_idAC5
Number of Residues5
Detailsbinding site for residue ACT A 405
ChainResidue
AALA169
ATHR172
ALEU205
AASP207
AHOH517

site_idAC6
Number of Residues3
Detailsbinding site for residue ACT A 406
ChainResidue
AARG241
AASP242
ALEU275

site_idAC7
Number of Residues1
Detailsbinding site for residue ACT A 407
ChainResidue
AARG246

site_idAC8
Number of Residues7
Detailsbinding site for residue ACT A 408
ChainResidue
ALYS307
APRO308
AASP311
ATHR314
AGLN315
AARG318
AHOH507

site_idAC9
Number of Residues1
Detailsbinding site for residue ACT A 409
ChainResidue
AHIS41

site_idAD1
Number of Residues4
Detailsbinding site for residue ACT A 410
ChainResidue
AGLN239
AASP242
AGLY243
AHOH503

site_idAD2
Number of Residues9
Detailsbinding site for residue ORO A 411
ChainResidue
ALYS100
AASN145
ATYR147
AGLY148
APHE149
AASN212
AASN284
ATHR285
AFMN404

site_idAD3
Number of Residues4
Detailsbinding site for residue GOL A 412
ChainResidue
AGLY276
AARG327
AHOH526
AHOH565

site_idAD4
Number of Residues3
Detailsbinding site for residue GOL A 413
ChainResidue
ATYR109
ALYS110
AHOH603

site_idAD5
Number of Residues3
Detailsbinding site for residue GOL A 414
ChainResidue
AGLU127
AASN129
AARG131

site_idAD6
Number of Residues3
Detailsbinding site for residue GOL A 415
ChainResidue
ALYS124
ASER155
AGLU197

site_idAD7
Number of Residues6
Detailsbinding site for residue PGE A 416
ChainResidue
AHIS101
AGLN126
AGLU127
AASN150
ASER151
APGE417

site_idAD8
Number of Residues3
Detailsbinding site for residue PGE A 417
ChainResidue
AARG160
APGE416
AHIS152

site_idAD9
Number of Residues4
Detailsbinding site for residue PGE A 418
ChainResidue
AASP51
ASER54
AARG57
AHOH505

site_idAE1
Number of Residues3
Detailsbinding site for residue PGE A 419
ChainResidue
AARG82
AGLY326
ASER351

site_idAE2
Number of Residues6
Detailsbinding site for residue PGE A 420
ChainResidue
AARG246
AARG249
AASP278
AHOH521
AHOH567
AHOH574

site_idAE3
Number of Residues4
Detailsbinding site for residue PGE A 421
ChainResidue
AARG245
AVAL287
ASER288
AARG289

Functional Information from PROSITE/UniProt
site_idPS00911
Number of Residues20
DetailsDHODEHASE_1 Dihydroorotate dehydrogenase signature 1. GfveiGSVTpkpQeGNprPR
ChainResidueDetails
AGLY114-ARG133

site_idPS00912
Number of Residues21
DetailsDHODEHASE_2 Dihydroorotate dehydrogenase signature 2. IIGvGGVsSgqdAleKIrAGA
ChainResidueDetails
AILE330-ALA350

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues9
DetailsTOPO_DOM: Mitochondrial matrix => ECO:0000250
ChainResidueDetails
AMET2-ALA11

site_idSWS_FT_FI2
Number of Residues19
DetailsTRANSMEM: Helical => ECO:0000250
ChainResidueDetails
AGLN12-ALA31

site_idSWS_FT_FI3
Number of Residues364
DetailsTOPO_DOM: Mitochondrial intermembrane => ECO:0000250
ChainResidueDetails
ATHR32-ARG396

site_idSWS_FT_FI4
Number of Residues1
DetailsACT_SITE: Nucleophile
ChainResidueDetails
ASER215

site_idSWS_FT_FI5
Number of Residues9
DetailsBINDING: BINDING => ECO:0000269|PubMed:10673429, ECO:0000269|PubMed:16480261
ChainResidueDetails
AALA96
ASER120
AASN181
AASN212
ALYS255
ATHR283
AGLY306
AGLY335
ATYR356

site_idSWS_FT_FI6
Number of Residues3
DetailsBINDING:
ChainResidueDetails
ALYS100
AASN145
AASN284

Catalytic Information from CSA
site_idMCSA1
Number of Residues7
DetailsM-CSA 109
ChainResidueDetails
AASN145electrostatic stabiliser
APHE149activator, electrostatic stabiliser, enhance reactivity, polar/non-polar interaction
ASER215electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor, proton relay
AASN217electrostatic stabiliser
ATHR218activator, electrostatic stabiliser, enhance reactivity, hydrogen bond acceptor
ALYS255electrostatic stabiliser, hydrogen bond donor
AASN284electrostatic stabiliser

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PDB entries from 2024-07-17

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