Structure of PDB 4ml8 Chain C Binding Site BS01

Receptor Information
>4ml8 Chain C (length=488) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMLSPLGALRLDGHFSFHDVSAMARDFGNQCSFLPAAVLHPGSVSDIAAT
VRHVFSLGEGSPLTVAARGHGHSLMGQSQAAQGIVVRMESLRGARLQVHD
GFVDAPGGELWINVLRETLKHGLAPKSWTDYLHLTVGGTLSNAGVSGQAF
RHGPQVSNVNQLEIVTGRGDVVTCSPEDNSDLFYAALGGLGQFGIITRAR
IALEPAPEMVRWIRVLYSDFESFTEDQEMLIMAENSFDYIEGFVIINRTG
ILNNWRASFKPQDPVQASHFQSDGRVLYCLELTKNFNSGDTDTMEQEVAV
LLSRLRFIQSTLFHTDVTYLEFLDRVHTSELKLRAQSLWEVPHPWLNLLI
PRSSIRRFATEVFGRILKDSNNGPILLYPVNKSKWDNKTSVVIPDEEIFY
LVGFLSSAPSLSGHGSIAHAMSLNSQIVEFCEEADIGMKQYLAHYTTQEQ
WKTHFGARWETFERRKHRYDPLAILAPGQRIFPKASLP
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 chain4ml8 Chain C 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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PDB4ml8 Kinetic and structural investigation of the cytokinin oxidase/dehydrogenase active site.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F55 A95 G97 H98 G99 H100 S101 Q105 T157 D158 Y159 L162 T163 G165 G166 T167 S169 N170 G172 V173 I223 I224 W373 Y469
Binding residue
(residue number reindexed from 1)		F27 A67 G69 H70 G71 H72 S73 Q77 T129 D130 Y131 L134 T135 G137 G138 T139 S141 N142 G144 V145 I195 I196 W345 Y441
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H100 D158 E269
Catalytic site (residue number reindexed from 1) H72 D130 E241
Enzyme Commision number 1.5.99.12: cytokinin dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0019139 cytokinin dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009690 cytokinin metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ml8, PDBe:4ml8, PDBj:4ml8
PDBsum4ml8
PubMed26519657
UniProtQ709Q5

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