Structure of PDB 2dkh Chain A Binding Site BS01

Receptor Information
>2dkh Chain A (length=614) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFHLNGFRPGNPLIAPASPLAPAHTEAVPSQVDVLIVGCGPAGLTLAAQ
LAAFPDIRTCIVEQKEGPMELGQADGIACRTMEMFEAFEFADSILKEACW
INDVTFWKPDPGQPGRIARHGRVQDTEDGLSEFPHVILNQARVHDHYLER
MRNSPSRLEPHYARRVLDVKVDHGAADYPVTVTLERCDAAHAGQIETVQA
RYVVGCDGARSNVRRAIGRQLVGDSANQAWGVMDVLAVTDFPDVRYKVAI
QSEQGNVLIIPREGGHLVRFYVEMDNITVEQLIATAQRVLHPYKLEVKNV
PWWSVYEIGQRICAKYDDVVDAVATPDSPLPRVFIAGDACHTHSPKAGQG
MNFSMQDSFNLGWKLAAVLRKQCAPELLHTYSSERQVVAQQLIDFDREWA
KDPKEFQKYFEQHGRFTAGVGTHYAPSLLTGQAKHQALASGFTVGMRFHS
APVVRVCDAKPVQLGHCGKADGRWRLYAFAAQNDLAQPESGLLALCRFLE
GDAASPLRRFTPAGQDIDSIFDLRAVFPQAYTEVALETLPALLLPPKGQL
GMIDYEKVFSPDLKNAGQDIFELRGIDRQQGALVVVRPDQYVAQVLPLGD
HAALSAYFESFMRA
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 chain2dkh Chain A Residue 640 [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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PDB2dkh Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni has a large tunnel for substrate and oxygen access to the active site
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P42 A43 E63 Q64 Q73 R165 V166 D207 G208 V232 R269 Y271 Y317 G348 D349
Binding residue
(residue number reindexed from 1)		P42 A43 E63 Q64 Q73 R165 V166 D207 G208 V232 R269 Y271 Y306 G337 D338
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D75 R262 Y271 P356
Catalytic site (residue number reindexed from 1) D75 R262 Y271 P345
Enzyme Commision number 1.14.13.23: 3-hydroxybenzoate 4-monooxygenase.
Gene Ontology
Molecular Function
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:0018668 3-hydroxybenzoate 4-monooxygenase activity
GO:0042803 protein homodimerization activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:2dkh, PDBe:2dkh, PDBj:2dkh
PDBsum2dkh
PubMed17045293
UniProtQ6SSJ6|MOBA_COMTE 3-hydroxybenzoate 4-monooxygenase (Gene Name=mobA)

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