Structure of PDB 4i9n Chain C Binding Site BS01

Receptor Information
>4i9n Chain C (length=328) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALV
DVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGARGE
SRLNLVQRNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKISGFP
KNRVIGSGCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVWSGM
NVAGVSLKTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWAIGL
SVADLAESIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGISDVV
KVTLTSEEEAHLKKSADTLWGIQKELQF
Ligand information
Ligand ID1E6
InChIInChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
InChIKeyJUOFKXYNMCCWAA-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OCC(CO)O
CACTVS 3.370COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
ACDLabs 12.01Clc1cc(c(OC)cc1OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O
CACTVS 3.370COc1cc(OC[CH](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OC[C@H](CO)O
FormulaC18 H19 Cl N2 O7 S
Name6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095597032
PDB chain4i9n Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i9n Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G26 G28 D51 V52 A95 R111 I115 F118 I119
Binding residue
(residue number reindexed from 1)		G26 G28 D51 V52 A95 R108 I112 F115 I116
Annotation score1
Binding affinityMOAD: Kd=360uM
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
Catalytic site (residue number reindexed from 1) R102 D162 R165 H189
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
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
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i9n, PDBe:4i9n, PDBj:4i9n
PDBsum4i9n
PubMed23302067
UniProtP13491|LDHA_RABIT L-lactate dehydrogenase A chain (Gene Name=LDHA)

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