Structure of PDB 3aeq Chain D Binding Site BS01

Receptor Information
>3aeq Chain D (length=419) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLTLWTYEGPPHVGAMRVATAMKDLQLVLHGPQGDTYADLLFTMIERRN
ARPPVSFSTFEASHMGTDTAILLKDALAAAHARYKPQAMAVALTCTAELL
QDDPNGISRALNLPVPVVPLELPSYSRKENYGADETFRALVRALAVPMER
TPEVTCNLLGATALGFRHRDDVAEVTKLLATMGIKVNVCAPLGASPDDLR
KLGQAHFNVLMYPETGESAARHLERACKQPFTKIVPIGVGATRDFLAEVS
KITGLPVVTDESTLRQPWWSASVDSTYLTGKRVFIFGDGTHVIAAARIAA
KEVGFEVVGMGCYNREMARPLRTAAAEYGLEALITDDYLEVEKAIEAAAP
ELILGTQMERNIAKKLGLPCAVISAPVHVQDFPARYAPQMGFEGANVLFD
TWVHPLVMGLEEHLLTMFR
Ligand information
Ligand IDPMR
InChIInChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+4/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
InChIKeyZHFORNQMLKGQNN-KKNVGXODSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C
OpenEye OEToolkits 2.0.7CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C
CACTVS 3.385CCC1=C(C)C2=[N@+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N@+]7[Mg]35[N@]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[C@@H](C(=O)OC)C(=O)c6c4C
FormulaC35 H32 Mg N4 O5
NameProtochlorophyllide
ChEMBL
DrugBank
ZINC
PDB chain3aeq Chain B Residue 526 [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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PDB3aeq X-ray crystal structure of the light-independent protochlorophyllide reductase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y38 L41 L42 M45
Binding residue
(residue number reindexed from 1)		Y38 L41 L42 M45
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C95 L99
Catalytic site (residue number reindexed from 1) C95 L99
Enzyme Commision number 1.3.7.7: ferredoxin:protochlorophyllide reductase (ATP-dependent).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016491 oxidoreductase activity
GO:0016636 oxidoreductase activity, acting on the CH-CH group of donors, iron-sulfur protein as acceptor
GO:0016730 oxidoreductase activity, acting on iron-sulfur proteins as donors
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015979 photosynthesis
GO:0015995 chlorophyll biosynthetic process
GO:0019685 photosynthesis, dark reaction
GO:0030494 bacteriochlorophyll biosynthetic process
GO:0036070 light-independent bacteriochlorophyll biosynthetic process
GO:0046148 pigment biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3aeq, PDBe:3aeq, PDBj:3aeq
PDBsum3aeq
PubMed20400946
UniProtP26163|BCHB_RHOCB Light-independent protochlorophyllide reductase subunit B (Gene Name=bchB)

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