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Structure of PDB 3qe2 Chain A Binding Site BS01

Receptor Information

>3qe2 Chain A (length=604) Species: 9606 (Homo sapiens)

ESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPE
EYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSG
VKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEED
FITWREQFWLAVCEHFGVEATSSIRQYELVVHTDIDAAKVYMGEMGRLKS
YENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGD
HVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYR
TALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLS
WVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNS
VHICAVVVEYETKAGRINKGVATNWLRAKEPVRALVPMFVRKSQFRLPFK
ATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDY
LYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGG
AHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSL
DVWS

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: 3qe2 Chain A Residue 752

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qe2 Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): H322 R427 R457 Y458 Y459 S460 C475 A476 Y481 G491 V492 A493 T494 W679
• Binding residue (residue number reindexed from 1): H251 R356 R386 Y387 Y388 S389 C404 A405 Y410 G420 V421 A422 T423 W603
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): Y459 S460 C632 D677 W679
• Catalytic site (residue number reindexed from 1): Y388 S389 C556 D601 W603
• Enzyme Commision number: 1.6.2.4: NADPH--hemoprotein reductase.

Gene Ontology

Molecular Function

• GO:0003958 NADPH-hemoprotein reductase activity
• GO:0005515 protein binding
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0050661 NADP binding

Biological Process

• GO:0006805 xenobiotic metabolic process
• GO:0009725 response to hormone
• GO:0022900 electron transport chain
• GO:0032770 positive regulation of monooxygenase activity
• GO:0090346 cellular organofluorine metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005783 endoplasmic reticulum
• GO:0005789 endoplasmic reticulum membrane
• GO:0005829 cytosol
• GO:0016020 membrane
• GO:0043231 intracellular membrane-bounded organelle

External links

• PDB: RCSB:3qe2, PDBe:3qe2, PDBj:3qe2
• PDBsum: 3qe2
• PubMed: 21808038
• UniProt: P16435|NCPR_HUMAN NADPH--cytochrome P450 reductase (Gene Name=POR)

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