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Receptor Information

>6fyf Chain B (length=456) Species: 115828 (Streptomyces maritimus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LDPATLAAFSAAFRGELIWPSDADYDEARRIWNGTIDRRPALIARCTSTP
DVVAAVSFARKSGLLVAVRGGGHSMAGHSVCDGGIVIDLSLMNSIKVSRR
LRRARAQGGCLLGAFDTATQAHMLATPAGMVSHTGLGGLVLGGGFGWLSR
KYGLSIDNLTSVEIVTADGGVLTASDTENPDLFWAVRGGGGNFGVVTAFE
FDLHRVGPVRFASTYYSLDEGPQVIRAWRDHMATAPDELTWALYLRLAPP
LPELPADMHGKPVICAMSCWIGDPHEGERQLESILHAGKPHGLTKATLPY
RALQAYSFPGAVVPDRIYTKSGYLNELSDEATDTVLEHAADIASPFTQLE
LLYLGGAVARVPDDATAYPNRQSPFVTNLAAAWMDPTEDARHTAWAREGY
RALAGHLSGGYVNFMNPGEADRTREAYGAAKFERLQGVKAKYDPTNLFRL
NQNIPP

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

Software	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

PDB chain

6fyf Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6fyf Enzymatic control of dioxygen binding and functionalization of the flavin cofactor.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	W37 V73 G75 G76 G77 H78 S79 M80 H83 S84 L94 G134 M135 T139 G140 G142 G143 L144 L146 G149 F150 V200 V201 Y416 N418 N456
Binding residue (residue number reindexed from 1)	W32 V68 G70 G71 G72 H73 S74 M75 H78 S79 L89 G129 M130 T134 G135 G137 G138 L139 L141 G144 F145 V195 V196 Y411 N413 N451
Annotation score	4

Catalytic site (original residue number in PDB)	H78 S137 T245
Catalytic site (residue number reindexed from 1)	H73 S132 T240
Enzyme Commision number	?

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0042802	identical protein binding
GO:0050660	flavin adenine dinucleotide binding
GO:0071949	FAD binding

PDB	RCSB:6fyf, PDBe:6fyf, PDBj:6fyf
PDBsum	6fyf
PubMed	29686059
UniProt	Q9KHK2

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Structure of PDB 6fyf Chain B Binding Site BS01