Structure of PDB 6tjr Chain B Binding Site BS02

Receptor Information
>6tjr Chain B (length=340) Species: 53399 (Hyphomicrobium denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPILVVGGGPAGLAATHALANVGQPSVLVEKRDRLGGAPIFSGYAKLVPS
GRWANEAIGGMVSRIETDSLISIKTNTTVVSFDGDPNNFTAKLSDGTSID
CASAILTTGFSHFDSVNKPEWGFGMFPDVVTTTQVEQMISSGKGVRCLSD
GRKPKRVAILLCVGSRDRQIGREWCSKICCTVSANLAMEIREELPDCHVY
IYYMDIRTFGHYESDYYWRSQEEFKVKYIKARIAEVTSDGKQLIVKGEDT
LVKRPITIPFDMVVHAIGMDPNVDNMTISAIFGVELHKHGYIARKDTYGL
MGATSRPGVFVAGSAIGPETIDDSIAQANAAAMSALSLGR
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 chain6tjr Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tjr Structural and spectroscopic characterization of a HdrA-like subunit from Hyphomicrobium denitrificans.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		G8 G10 P11 A12 E31 K32 R33 G38 A39 Y45 L48 V49 T109 G110 F111 I179 V183 N273 D275 S315 E320 T321 I322
Binding residue
(residue number reindexed from 1)		G7 G9 P10 A11 E30 K31 R32 G37 A38 Y44 L47 V48 T108 G109 F110 I178 V182 N272 D274 S314 E319 T320 I321
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:6tjr, PDBe:6tjr, PDBj:6tjr
PDBsum6tjr
PubMed32750208
UniProtD8JT26

[Back to BioLiP]