Structure of PDB 4x7g Chain A Binding Site BS02

Receptor Information
>4x7g Chain A (length=251) Species: 272942 (Rhodobacter capsulatus SB 1003) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTRLLVLGGTTEASRLAKTLADQGFEAVFSYAGRTGAPVAQPLPTRIGGF
GGVAGLVDYLTREGVSHVIDATHPFAAQMSANAVAACAQTGVALCAFERA
PWTAQAGDRWTHVPDLAAAVAALPQAPARVFLAIGKQHLRDFSAAPQHHY
LLRLVDPPEGPLPLPDARAVIARGPFTVQGDTELLRSETITHVVAKNAGG
AGAEAKLIAARSLGLPVILIDRPAVPARDICATLEGVMGWLADHGATPRG
V
Ligand information
Ligand ID3Y8
InChIInChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1
InChIKeyDZSBRGWVIYKASI-BKOIVCMISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=C2[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@]([C@@H](N3)CC4=N[C@@](CC5=NC1[C@@](C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
CACTVS 3.385CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
OpenEye OEToolkits 1.9.2CC1=C2C(C(C(N2)(C3C(C(C(N3)CC4=NC(CC5=NC1C(C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
CACTVS 3.385C\C1=C/2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C@](C)(/C=C/C(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=O
FormulaC45 H60 N4 O16
Name
ChEMBL
DrugBank
ZINC
PDB chain4x7g Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x7g Crystal structure of CobK reveals strand-swapping between Rossmann-fold domains and molecular basis of the reduced precorrin product trap.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		G9 T10 T11 S14 Y31 A32 G33 T35 P38 V39 H73 I134 G135 K136 Q137 R153 V155 R173 G174 P175 K196 K206
Binding residue
(residue number reindexed from 1)		G9 T10 T11 S14 Y31 A32 G33 T35 P38 V39 H73 I134 G135 K136 Q137 R153 V155 R173 G174 P175 K196 K206
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.54: precorrin-6A reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016994 precorrin-6A reductase activity
Biological Process
GO:0009236 cobalamin biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x7g, PDBe:4x7g, PDBj:4x7g
PDBsum4x7g
PubMed26616290
UniProtO68098|COBK_RHOCB Precorrin-6A reductase (Gene Name=cobK)

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