Structure of PDB 2gmj Chain B Binding Site BS02

Receptor Information

>2gmj Chain B (length=578) Species: 9823 (Sus scrofa)

PRITTHYTIYPRDQDKRWEGVNMERFAEEADVVIVGAGPAGLSAATRLKQ
LAAQHEKDLRVCLVEKAAHIGAHTLSGACLDPRAFEELFPDWKEKGAPLN
TPVTEDRFGILTEKYRIPVPILPGLPMNNHGNYVVRLGHLVSWMGEQAEA
LGVEVYPGYAAAEILFHEDGSVKGIATNDVGIQKDGAPKTTFERGLELHA
KVTIFAEGCHGHLAKQLYKKFDLRANCEPQTYGIGLKELWVIDEKKWKPG
RVDHTVGWPLDRHTYGGSFLYHLNEGEPLLALGFVVGLDYQNPYLSPFRE
FQRWKHHPSIKPTLEGGKRIAYGARALNEGGFQSIPKLTFPGGLLIGCSP
GFMNVPKIKGTHTAMKSGTLAAESIFNQLTSENLQSKTIGLHVTEYEDNL
KNSWVWKELYSVRNIRPSCHGILGVYGGMIYTGIFYWIFRGMEPWTLKHK
GSDSDQLKPAKDCTPIEYPKPDGQISFDLLSSVALSGTNHEHDQPAHLTL
KDDSVPVNRNLSIYDGPEQRFCPAGVYEFVPLEQGDGFRLQINAQNCVHC
KTCDIKDPSQNINWVVPEGGGGPAYNGM

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: 2gmj Chain B Residue 613

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2gmj Structure of electron transfer flavoprotein-ubiquinone oxidoreductase and electron transfer to the mitochondrial ubiquinone pool.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): G42 P45 A46 E71 K72 H79 S82 G83 A84 C85 A167 E213 G214 Y277 G353 C354 I364 K365 G366 T367
• Binding residue (residue number reindexed from 1): G36 P39 A40 E65 K66 H73 S76 G77 A78 C79 A161 E207 G208 Y271 G347 C348 I358 K359 G360 T361
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): S82 R331 T367 C528 C553 C556 C559
• Catalytic site (residue number reindexed from 1): S76 R325 T361 C522 C547 C550 C553
• Enzyme Commision number: 1.5.5.1: electron-transferring-flavoprotein dehydrogenase.

Gene Ontology

Molecular Function

• GO:0004174 electron-transferring-flavoprotein dehydrogenase activity
• GO:0009055 electron transfer activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0048039 ubiquinone binding
• GO:0050660 flavin adenine dinucleotide binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051539 4 iron, 4 sulfur cluster binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0022900 electron transport chain
• GO:0022904 respiratory electron transport chain

Cellular Component

• GO:0005739 mitochondrion
• GO:0005743 mitochondrial inner membrane
• GO:0016020 membrane

External links

• PDB: RCSB:2gmj, PDBe:2gmj, PDBj:2gmj
• PDBsum: 2gmj
• PubMed: 17050691
• UniProt: P55931|ETFD_PIG Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial (Gene Name=ETFDH)