Structure of PDB 4dqk Chain A Binding Site BS01

Receptor Information
>4dqk Chain A (length=385) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHGAFSTNVVASKELQQPGSARSTRHLEIELPKEASYQEGDHLGVIPRNY
EGIVNRVTARFGLDASQQIRLEAAHLPLAKTVSVEELLQYVELQDPVTRT
QLRAMAAKTVAPPHKVELEALLEKQAYKEQVLAKRLTMLELLEKYPACEM
KFSEFIALLPSIRPRYYSISSSPRVDEKQASITVSVVSGEAWSGYGEYKG
IASNYLAELQEGDTITCFISTPQSEFTLPKDPETPLIMVGPGTGVAPFRG
FVQARKQLKEQGQSLGEAHLYFGCRSPHEDYLYQEELENAQSEGIITLHT
AFSRMPNQPKTYVQHVMEQDGKKLIELLDQGAHFYICGDGSQMAPAVEAT
LMKSYADVHQVSEADARLWLQQLEEKGRYAKDVWA
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4dqk Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4dqk The crystal structure of the FAD/NADPH-binding domain of flavocytochrome P450 BM3.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H700 R798 R828 Y829 Y830 S831 V847 E853 A854 W855 Y861 G863 I864 A865 S866 T906 W1047
Binding residue
(residue number reindexed from 1)		H42 R135 R165 Y166 Y167 S168 V184 E190 A191 W192 Y198 G200 I201 A202 S203 T243 W384
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y830 S831 C1000 D1045 W1047
Catalytic site (residue number reindexed from 1) Y167 S168 C337 D382 W384
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4dqk, PDBe:4dqk, PDBj:4dqk
PDBsum4dqk
PubMed22356131
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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