Structure of PDB 8oh5 Chain L Binding Site BS03

Receptor Information

>8oh5 Chain L (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: NDP
• InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 8oh5 Chain L Residue 1203

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): G330 G331 N332 T333 Y353 R354 R355 I432 G433 Q434 K477
• Binding residue (residue number reindexed from 1): G330 G331 N332 T333 Y353 R354 R355 I432 G433 Q434 K477
• 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