BioLiP

Receptor Information

>6foq Chain A (length=458) Species: 115828 (Streptomyces maritimus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QLDPATLAAFSAAFRGELIWPSDADYDEARRIWNGTIDRRPALIARCTST
PDVVAAVSFARKSGLLVAVRGGGHSMAGHSVCDGGIVIDLSLMNSIKVSR
RLRRARAQGGCLLGAFDTATQAHMLATPAGVVSHTGLGGLVLGGGFGWLS
RKYGLSIDNLTSVEIVTADGGVLTASDTENPDLFWAVRGGGGNFGVVTAF
EFDLHRVGPVRFASTYYSLDEGPQVIRAWRDHMATAPDELTWALYLRLAP
PLPELPADMHGKPVICAMSCWIGDPHEGERQLESILHAGKPHGLTKATLP
YRALQAYSFPGAVVPDRIYTKSGYLNELSDEATDTVLEHAADIASPFTQL
ELLYLGGAVARVPDDATAYPNRQSPFVTNLAAAWMDPTEDARHTAWAREG
YRALAGHLSGGYVNFMNPGEADRTREAYGAAKFERLQGVKAKYDPTNLFR
LNQNIPPS

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

6foq Chain A 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	6foq Enzymatic control of dioxygen binding and functionalization of the flavin cofactor.
Resolution	1.386 Å
Binding residue (original residue number in PDB)	W37 V73 R74 G75 G76 G77 H78 S79 S84 L94 G134 V135 V136 G140 G142 G143 L144 L146 F150 V200 V201 Y416 N418 L455 N456
Binding residue (residue number reindexed from 1)	W33 V69 R70 G71 G72 G73 H74 S75 S80 L90 G130 V131 V132 G136 G138 G139 L140 L142 F146 V196 V197 Y412 N414 L451 N452
Annotation score	4

Catalytic site (original residue number in PDB)	H78 S137 T245
Catalytic site (residue number reindexed from 1)	H74 S133 T241
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:6foq, PDBe:6foq, PDBj:6foq
PDBsum	6foq
PubMed	29686059
UniProt	Q9KHK2

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Structure of PDB 6foq Chain A Binding Site BS01