Structure of PDB 4cql Chain M Binding Site BS01

Receptor Information
>4cql Chain M (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQNRLRSALALVTGAGSGIGRAVSVRLAGEGATVAACDLDRAAAQETVRL
LNHAAFQADVSEARAARCLLEQVQACFSRPPSVVVSCAGITQDEFLLHMS
EDDWDKVIAVNLKGTFLVTQAAAQALVSNGCRGSIINISSIVGKVGNVGQ
TNYAASKAGVIGLTQTAARELGRHGIRCNSVLPGFIATPMTQKVPQKVVD
KITEMIPMGHLGDPEDVADVVAFLASEDSGYITGTSVEVTGGLFM
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4cql Chain M Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cql Insights Into Mitochondrial Fatty Acid Synthesis from the Structure of Heterotetrameric 3-Ketoacyl-Acp Reductase/3R-Hydroxyacyl-Coa Dehydrogenase.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		S21 G22 I23 D42 L43 V76 C103 A104 G105 I106 V126 Y169 K173 P199 G200 I202 T204 M206
Binding residue
(residue number reindexed from 1)		S17 G18 I19 D38 L39 V60 C87 A88 G89 I90 V110 Y153 K157 P183 G184 I186 T188 M190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G22 S156 Y169 K173
Catalytic site (residue number reindexed from 1) G18 S140 Y153 K157
Enzyme Commision number 1.1.1.239: 3alpha-(17beta)-hydroxysteroid dehydrogenase (NAD(+)).
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
1.1.1.n12: (3R)-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0047035 testosterone dehydrogenase (NAD+) activity
GO:0070404 NADH binding
GO:0106386 (3R)-hydroxyacyl-CoA dehydrogenase (NAD+) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0006694 steroid biosynthetic process
GO:0006703 estrogen biosynthetic process
GO:0008209 androgen metabolic process
GO:0008210 estrogen metabolic process
GO:0051290 protein heterotetramerization
Cellular Component
GO:0005739 mitochondrion
GO:0005740 mitochondrial envelope
GO:0005759 mitochondrial matrix
GO:0005886 plasma membrane
GO:0016020 membrane
GO:1990204 oxidoreductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cql, PDBe:4cql, PDBj:4cql
PDBsum4cql
PubMed25203508
UniProtQ92506|DHB8_HUMAN (3R)-3-hydroxyacyl-CoA dehydrogenase (Gene Name=HSD17B8)

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