Structure of PDB 4i4b Chain B Binding Site BS01
Receptor Information
>4i4b Chain B (length=376) Species:
32044
(Pseudomonas sp. 'mevalonii') [
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LDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIE
NVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGG
FTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSL
GGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLME
AITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAY
AFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYG
SLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQA
LAEIAVAVGLAQNLGAMRALATEGIQ
Ligand information
Ligand ID
1CV
InChI
InChI=1S/C27H46N7O19P3S2/c1-26(2,21(39)24(40)30-5-4-15(35)29-6-7-58-17(57)9-27(3,41)8-16(36)37)11-50-56(47,48)53-55(45,46)49-10-14-20(52-54(42,43)44)19(38)25(51-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-39,41,57H,4-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
InChIKey
YDFKRXILVYQATJ-NLYQEGKRSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(O)CC(O)(C)CC(S)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.7.6
C[C@@](C[C@H](S)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)(CC(=O)O)O
OpenEye OEToolkits 1.7.6
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CC(C)(CC(=O)O)O)S)O
CACTVS 3.370
C[C](O)(C[CH](S)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O
CACTVS 3.370
C[C@@](O)(C[C@H](S)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O
Formula
C27 H46 N7 O19 P3 S2
Name
ChEMBL
DrugBank
ZINC
ZINC000263621258
PDB chain
4i4b Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
4i4b
A Novel Role for Coenzyme A during Hydride Transfer in 3-Hydroxy-3-methylglutaryl-coenzyme A Reductase.
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
E552 N553
Binding residue
(residue number reindexed from 1)
E50 N51
Annotation score
3
Enzymatic activity
Enzyme Commision number
1.1.1.88
: hydroxymethylglutaryl-CoA reductase.
Gene Ontology
Molecular Function
GO:0004420
hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0140643
hydroxymethylglutaryl-CoA reductase (NADH) activity
Biological Process
GO:0015936
coenzyme A metabolic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4i4b
,
PDBe:4i4b
,
PDBj:4i4b
PDBsum
4i4b
PubMed
23802607
UniProt
P13702
|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)
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