Structure of PDB 7pt4 Chain B Binding Site BS01

Receptor Information

>7pt4 Chain B (length=584) Species: 1120948 (Actinomycetospora chiangmaiensis DSM 45062)

ARQSVPVASLVAEFLQEHGVDRVFGLQGGHIQPIWDQLARRGVRIVDVRD
EGSAVHMAHAHTELTGQTAVAMVTAGPGVTNTVTAVANASVSRIPLLVIG
GCPPIPQSNMGPLQDIPHTAILEPITRLARTLRSADQVLREFDEAWARAS
GDRGEPGPVYLEIPTDVLRRDVPPALQMREHLRAKPKRRPQPHPDDVAAV
ADLIRAAEKPAIISGRGARTTDGTDLVRLLDASGAAYLDTQESRGLVPDS
HPAAVGSARSAVMRDTDLLITVGRQLDYQLGMGSPAVFPHAKVVRIADTA
SELIDNRRGEVEILAEPGAALAAIADALKDHTPDTSWRDELKAKHRKRAE
DYRQALHSTENGADGHIHPNRIFGALDALDGDVLDLGETIMIADGGDLLS
FGRLGITKARRYLDAGAFGCLGVATPFAIGAALAYPDRPVVAVTGDGAFG
ITATEIDTAVRHDAKIVVIVSNNRAWNIERYDQAENYGLVVGTDLADSDY
AGVARAFGAHGERVTDPAELEGAIRRALANAPALVDVVTTQDAASPDSGK
GLGFVPDYQALTPWNDAEVARRQEGIGSAWSHPQ

Ligand information

• Ligand ID: OXT
• InChI: InChI=1S/C34H54N11O24P5S2/c1-17-21(6-9-63-72(57,58)68-71(54,55)56)76-32(44(17)12-19-11-39-18(2)43-27(19)35)33(50)75-10-8-37-22(46)5-7-38-30(49)26(48)34(3,4)14-65-74(61,62)69-73(59,60)64-13-20-25(67-70(51,52)53)24(47)31(66-20)45-16-42-23-28(36)40-15-41-29(23)45/h11,15-16,20,24-26,31,33,47-48,50H,5-10,12-14H2,1-4H3,(H12-,35,36,37,38,39,40,41,43,46,49,51,52,53,54,55,56,57,58,59,60,61,62)/p+1/t20-,24-,25-,26+,31-,33-/m1/s1
• InChIKey: YQBMKRANULMYDX-JUQVGMLLSA-O
• SMILES:
  CACTVS 3.341: Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1
  OpenEye OEToolkits 1.5.0: Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(O)c2sc(c([n+]2Cc3cnc(nc3N)C)C)CCOP(=O)(O)OP(=O)(O)O)n4c5ncnc(N)c5nc4
  CACTVS 3.341: Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1
• Formula: C34 H55 N11 O24 P5 S2
• Name: 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17-TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-14,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
• PDB chain: 7pt4 Chain B Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7pt4 Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): S271 R273 S274 Q293 Y366 G409 G410 D411 L412 L413 R417 L418 G433 L435 G459 D460 G461 A462 N487 A489 W490 N491 I492 E493 D561 L575
• Binding residue (residue number reindexed from 1): S257 R259 S260 Q279 Y352 G395 G396 D397 L398 L399 R403 L404 G419 L421 G445 D446 G447 A448 N473 A475 W476 N477 I478 E479 D547 L561
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 4.1.-.-

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003824 catalytic activity
• GO:0003984 acetolactate synthase activity
• GO:0016829 lyase activity
• GO:0030976 thiamine pyrophosphate binding
• GO:0046872 metal ion binding
• GO:0050660 flavin adenine dinucleotide binding

Biological Process

• GO:0009097 isoleucine biosynthetic process
• GO:0009099 L-valine biosynthetic process

Cellular Component

• GO:0005948 acetolactate synthase complex

External links

• PDB: RCSB:7pt4, PDBe:7pt4, PDBj:7pt4
• PDBsum: 7pt4
• PubMed: 34952003
• UniProt: P0DUV9|HACL_ACTC0 2-hydroxyacyl-CoA lyase