Structure of PDB 7rk5 Chain A Binding Site BS01

Receptor Information
>7rk5 Chain A (length=489) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLA
VYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGS
FAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHE
LQSNEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLE
SFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSW
PVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNG
SHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDI
DEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFR
RLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSI
KSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain7rk5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rk5 Targeting the Mannitol Biosynthesis Pathway in Aspergillus fumigatus: Characterisation and Inhibition of Mannitol-2-Dehydrogenase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V42 G43 G44 F45 D77 T137 I138 T139 D199 N200 R240 I241 T242
Binding residue
(residue number reindexed from 1)		V41 G42 G43 F44 D76 T136 I137 T138 D186 N187 R227 I228 T229
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.67: mannitol 2-dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0046029 mannitol dehydrogenase activity
GO:0050086 mannitol 2-dehydrogenase activity
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0019594 mannitol metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7rk5, PDBe:7rk5, PDBj:7rk5
PDBsum7rk5
PubMed
UniProtQ4WQY4|M2DH_ASPFU Mannitol 2-dehydrogenase (Gene Name=AFUA_4G14450)

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