Structure of PDB 5xmp Chain B Binding Site BS04

Receptor Information
>5xmp Chain B (length=442) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRV
SNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLS
GSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFES
KLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDE
VNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFN
KKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQV
LLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAIN
VSLNKNTIPSDVDAVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKI
TVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
Ligand information
Ligand ID8A3
InChIInChI=1S/C27H25F6N5O3S/c1-14(2)26(21(12-34)23(35)41-24-22(26)15(3)36-37-24)18-9-17(10-19(11-18)27(31,32)33)16-5-7-20(8-6-16)42(39,40)38(4)13-25(28,29)30/h5-11,14H,13,35H2,1-4H3,(H,36,37)/t26-/m0/s1
InChIKeyIWWMJNMFKYGJIC-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N
CACTVS 3.385CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N
FormulaC27 H25 F6 N5 O3 S
Name4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide;
(s)-3'-(6-amino-5-cyano-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-5'-(trifluoromethyl)-[1,1'-biphenyl]-4-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5xmp Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xmp Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L124 G128 V141 T183 K355 N356 R371
Binding residue
(residue number reindexed from 1)		L124 G128 V141 T183 K355 N356 R371
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.37,IC50=43.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y54 E56 D208 T234 K237 R243
Catalytic site (residue number reindexed from 1) Y54 E56 D208 T234 K237 R243
Enzyme Commision number 2.1.2.1: glycine hydroxymethyltransferase.
Gene Ontology
Molecular Function
GO:0004372 glycine hydroxymethyltransferase activity
GO:0008270 zinc ion binding
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
GO:0050897 cobalt ion binding
GO:0070905 serine binding
Biological Process
GO:0006565 L-serine catabolic process
GO:0006730 one-carbon metabolic process
GO:0019264 glycine biosynthetic process from serine
GO:0035999 tetrahydrofolate interconversion
GO:0046653 tetrahydrofolate metabolic process
GO:0046655 folic 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:5xmp, PDBe:5xmp, PDBj:5xmp
PDBsum5xmp
PubMed28967982
UniProtA5K8L9

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