Structure of PDB 4z2u Chain B Binding Site BS01

Receptor Information
>4z2u Chain B (length=563) Species: 1437882 (Pseudomonas nitroreducens HBP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRT
MEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAH
AEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGV
TARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSI
NIEFSADLSSLCEHRKGDMYWMFVAALQMIRPWNKWICVWGYITKEEAKK
IIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMG
GLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAF
KSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMD
ATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAH
LPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIEL
KVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGL
EQLNVAVKSILGR
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 chain4z2u Chain B Residue 601 [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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PDB4z2u A crystal structure of 2-hydroxybiphenyl 3-monooxygenase with bound substrate provides insights into the enzymatic mechanism.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G13 A14 P16 A17 N36 R37 W38 R46 S47 Q120 E143 Y144 A177 D178 G179 W293 G312 D313 P320
Binding residue
(residue number reindexed from 1)		G9 A10 P12 A13 N32 R33 W34 R42 S43 Q116 E139 Y140 A173 D174 G175 W271 G290 D291 P298
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H48 I251 P320
Catalytic site (residue number reindexed from 1) H44 I237 P298
Enzyme Commision number 1.14.13.44: 2-hydroxybiphenyl 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:4z2u, PDBe:4z2u, PDBj:4z2u
PDBsum4z2u
PubMed26275805
UniProtO06647

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