Structure of PDB 4i1i Chain A Binding Site BS01

Receptor Information
>4i1i Chain A (length=320) Species: 347515 (Leishmania major strain Friedlin) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMSAVKVAVTGAAGQIGYALVPLIARGALLGPTTPVELRLLDIEPALKA
LAGVEAELEDCAFPLLDKVVVTADPRVAFDGVAIAIMCGAFPRKAGMERK
DLLEMNARIFKEQGEAIAAVAASDCRVVVVGNPANTNALILLKSAQGKLN
PRHVTAMTRLDHNRALSLLARKAGVPVSQVRNVIIWGNHSSTQVPDTDSA
VIGTTPAREAIKDFVQVVRGRGAEIIQLRGLSSAMSAAKAAVDHVHDWIH
GTPEGVYVSMGVYSDENPYGVPSGLIFSFPCTCHAGEWTVVSGKLNGDLG
KQRLASTIAELQEERAQAGL
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 chain4i1i Chain A Residue 400 [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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PDB4i1i Crystal structure of a putative Cytosolic malate dehydrogenase from Leishmania major Friedlin in complex with NAD
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G10 G13 Q14 I15 D41 I42 C86 G87 A88 F89 I107 Q111 V128 G129 N130 M155 H187 A241
Binding residue
(residue number reindexed from 1)		G12 G15 Q16 I17 D43 I44 C88 G89 A90 F91 I109 Q113 V130 G131 N132 M157 H189 A237
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D159 H187
Catalytic site (residue number reindexed from 1) D161 H189
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016615 malate dehydrogenase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030060 L-malate dehydrogenase (NAD+) activity
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006107 oxaloacetate metabolic process
GO:0006108 malate metabolic process
GO:0006734 NADH metabolic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i1i, PDBe:4i1i, PDBj:4i1i
PDBsum4i1i
PubMed
UniProtQ4Q7X6

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