Structure of PDB 6ct6 Chain B Binding Site BS01

Receptor Information
>6ct6 Chain B (length=331) Species: 5804 (Eimeria maxima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVFEQNKRPKIALVGSGMIGGTMAFLCSLKELGDVVLFDVVPNMPMGKAM
DLCHNSSVVDNGITVYGSNSYECLTNADVVIITAGITKIPGKWSRMDLLP
VNIKIMREVGGAIKKYCPNAFIINITNPLDVMVAAVQEAANVPKHMICGM
AGMLDSSRLRRMIADCLHVSPHDVQGMVIGVHGDNMLPLMRYITINGIPI
QEFINKGLINKEDINNIYNKTKQAGGDIVRLLGQGSAYYAPGTSAILMAE
SYLKDKKRLFVSSCYLNGQYNVNNHYLGVPCIIGGKGIEQIIELDLNQEE
KKLLQGSIDEVLEMQKAIAALDAGKLEHHHH
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 chain6ct6 Chain B Residue 401 [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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PDB6ct6 The Mechanistic, Structural, and Evolutionary Origin of Lactate Dehydrogenase Substrate Specificity in Apicomplexa
Resolution1.705 Å
Binding residue
(original residue number in PDB)		G18 M19 I20 F39 D40 V41 T84 A85 G86 T88 I130 T131 N132 M155 L159 H187
Binding residue
(residue number reindexed from 1)		G17 M18 I19 F38 D39 V40 T83 A84 G85 T87 I125 T126 N127 M150 L154 H182
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004459 L-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ct6, PDBe:6ct6, PDBj:6ct6
PDBsum6ct6
PubMed
UniProtU6M598

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