Structure of PDB 7s6c Chain C Binding Site BS01

Receptor Information
>7s6c Chain C (length=480) Species: 1836,324833 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRRRQREQSALDDLRYKVTWKPTAVADGASATGTWLVVVPESLAGGGWPV
VVARAVDQAGGRPVVLSVDAADGADRSRLGLRIHEALGEGPVPDAVVSLL
ALDPSALPGLPDVPQALASTAALVQALLDLGLEARLWCVTSGAVSVSGAD
GPSAPEQAAVWGFGRVAGLEHPHLWAGLVDLPPEADERTAARLVGVLAGA
GGEDQVALRSSGVFVRRLVRAPASEVPAVRSWKPGGTVLVTGGTGGLGRQ
VARWLARGGADHLLLVSRRGVDAPGADELVDELTDLGARVTVAACDVADR
DAVQRLLSEQVPSDAPLTAVIHTAAVLDDGVIDSLSPERMEQVLRVKVGG
AVHLYELTRESDLSAFVLFSSFGSTFGLPGLGNYAPGNAALEALAEQWRA
EGRPATAVGWGTWAGGRTHGIHELEPALATAALEQALERDESSPVIIDID
WERFAVAFHAKRPTRGFELVPEAQAALEAA
Ligand information
Ligand IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain7s6c Chain C Residue 1701 [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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PDB7s6c Modular polyketide synthase contains two reaction chambers that operate asynchronously.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T1209 G1210 S1232 R1233 R1234 D1261 V1262 A1289 V1311
Binding residue
(residue number reindexed from 1)		T244 G245 S267 R268 R269 D296 V297 A324 V346
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.94: 6-deoxyerythronolide-B synthase.
Gene Ontology
Molecular Function
GO:0004312 fatty acid synthase activity
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0031177 phosphopantetheine binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0033068 macrolide biosynthetic process
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7s6c, PDBe:7s6c, PDBj:7s6c
PDBsum7s6c
PubMed34735234
UniProtB6ZK67;
Q03132|ERYA2_SACER 6-deoxyerythronolide-B synthase EryA2, modules 3 and 4 (Gene Name=eryA)

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