Structure of PDB 8oh5 Chain I Binding Site BS01

Receptor Information

>8oh5 Chain I (length=1172) Species: 1123288 (Sporomusa ovata DSM 2662)

MSKISININGRELVVSAGQTILQAAAEHGIEIPHLCHDERIQPYGACGLC
VVEVEGSPKLVRSCATSVQNGQVIRTDTSRTVVARKTALQLLASDHRGDC
RPPCMLACPAQTDCQGYVGLIANGQYEEALKLIKDKMPIPASIGKICPHP
CETACRRELVEEPISIAQLKSFVAEVDLNGNQYQPPMKPATGKKVAVVGA
GPAGLTAAYFLARDGHKVVIYEAMPHPGGMLRYGIPQYRLDKALLDAEVA
LMTKMGIEIIYNTKIGDDVSLDYLHDNYDAVFLGIGSWQSQGLRCKGEDM
EGVLGGIDFLREVTMNSNITLGGKVLVVGGGNTAMDVARTSKRLGAEEVT
IIYRRTIDEMPAEKIEIHEAQEEGVKFQLLVAPVEVLGENGHAKALKCEI
MRLGEPDASGRRKPEPTGETVVYEADRIIAAIGQKTVIGNIKDIATDKSG
NIIVNGGAFTTNRDKVFAGGDAVTGPKIAIDAIAQGKNAAQVIDSYLNGC
LVPHADSQYFTQKDITAADLADRAKAPRVSLTVEDAEVRNKSFMQVAKTF
TEEEALRESKRCLECGCRDYFECQLIKYIQDYDVSTEKDSQVECHKTTEF
DNHPFIERNPDKCVLCGLCVRVCDEVVGATAIGLVGRGFDSVIMPEFKLP
LSETACISCGQCVDVCPTGACMEKQVSYKQIPANMDSMASVCGYCGVGCN
VNIEYKGDVVFRVTPDRVNDDGWLCQRGKFGLGHANDKARLTAPVIKRNG
QFVKVDWNEANLEVVKRLQAVVAAYGKDSIGVVVSPRLTNEELFLAGKLA
DAVNTTIKTSYSVDGGSGLGSVLGYDASTNSFAELDNSDFVLTLGKVKEN
HPVLDFKIRLSGVCSVAWPQSLANTADMKVFLKALLNLGVDENKVAEKTE
GFAELKASLADVKVSEEIQALAQKYAKAAKPLIVIDEDTVSAEAVKLMAY
AAVITGKIGAAYRGIILVRTKNNTQGAVDMGFVMPVSAVAQGIESGKIKA
LVVIGEDPAAYPQESALLQKLSFLVVYDMFMTKTATAADMVVPLVSSAEV
NGTYTRSDRRIQAVRAAIQPKTGKATLQILIETLKSLGIKYDTIADVRAA
IASEVSNYAGMDAADFGTTVYWPNNKNVLYTDGFATEGQKAILAAVGDVP
VFVEKKKYDSVEMNFVNGRQSL

Ligand information

• Ligand ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 8oh5 Chain I Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8oh5 Molecular architecture and electron transfer pathway of the Stn family transhydrogenase.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): G199 G201 P202 A203 E222 A223 G229 M230 I235 R239 K264 I265 I285 W288 N332 D471 K477 A479
• Binding residue (residue number reindexed from 1): G199 G201 P202 A203 E222 A223 G229 M230 I235 R239 K264 I265 I285 W288 N332 D471 K477 A479
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.2.1.2: Transferred entry: 1.17.1.9.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0051536 iron-sulfur cluster binding

External links

• PDB: RCSB:8oh5, PDBe:8oh5, PDBj:8oh5
• PDBsum: 8oh5
• PubMed: 37673911
• UniProt: A0A0U1KYI6