Structure of PDB 6jzy Chain A Binding Site BS01

Receptor Information
>6jzy Chain A (length=342) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFGLIGHLTSLEQARDVSRRMGYDEYADQGLEFWSSAPPQIVDEITVTSA
TGKVIHGRYIESCFLPEMLAARRFKTATRKVLNAMSHAQKHGIDISALGG
FTSIIFENFDLASLRQVRDTTLEFERFTTGNTHTAYVICRQVEAAAKTLG
IDITQATVAVVGATGDIGSAVCRWLDLKLGVGDLILTARNQERLDNLQAE
LGRGKILPLEAALPEADFIVWVASMPQGVVIDPATLKQPCVLIDGGYPKN
LGSKVQGEGIYVLNGGVVEHCFDIDWQIMSAAEMARPERQMFACFAEAML
LEFEGWHTNFSWGRNQITIEKMEAIGEASVRHGFQPLALAIE
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain6jzy Chain A Residue 401 [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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PDB6jzy Structural insights into catalytic mechanism and product delivery of cyanobacterial acyl-acyl carrier protein reductase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I104 N131 T134 G162 T164 G165 D166 I167 A188 R189 N190 R193 V222 A223 S224 M225 G245 G246 Y247 G266 F292 C294 R314
Binding residue
(residue number reindexed from 1)		I104 N131 T134 G162 T164 G165 D166 I167 A188 R189 N190 R193 V222 A223 S224 M225 G245 G246 Y247 G266 F292 C294 R314
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.1.80: long-chain acyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6jzy, PDBe:6jzy, PDBj:6jzy
PDBsum6jzy
PubMed32251275
UniProtQ54765|AAR_SYNE7 Long-chain acyl-[acyl-carrier-protein] reductase (Gene Name=Synpcc7942_1594)

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