Structure of PDB 7qc1 Chain D Binding Site BS01

Receptor Information
>7qc1 Chain D (length=489) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNAIASNILGITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYY
IWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKESPEVAWVTKYGDSNL
PEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFI
RTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSE
GEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEV
KQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTT
DENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIE
VGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKK
KLDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLTL
SGAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand ID9XM
InChIInChI=1S/C36H38BrClN10O8S/c37-26-18-28-25(17-27(26)38)34(51)47(20-42-28)19-24(49)16-29-30(6-3-7-39-29)56-36(53)45-57(54,55)48-12-10-46(11-13-48)35(52)44-32-31(40-8-9-41-32)33(50)43-23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,8-9,17-18,20,23,29-30,39H,3,6-7,10-16,19H2,(H,43,50)(H,45,53)(H,41,44,52)/t29-,30+/m1/s1
InChIKeyLACGGYFSTYXEOM-IHLOFXLRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN(CC4)S(=O)(=O)NC(=O)O[C@H]5CCCN[C@@H]5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN(CC4)S(=O)(=O)NC(=O)OC5CCCNC5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br
CACTVS 3.385Clc1cc2C(=O)N(CC(=O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br
CACTVS 3.385Clc1cc2C(=O)N(CC(=O)C[C@H]3NCCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br
FormulaC36 H38 Br Cl N10 O8 S
Name[(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
ChEMBL
DrugBank
ZINC
PDB chain7qc1 Chain D Residue 801 [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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PDB7qc1 Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT436
Resolution2.51 Å
Binding residue
(original residue number in PDB)		E338 V339 P358 T359 E361 R390 F399 I400 R401 T402 F405 W407 F454 T478 H480 W509 T512 R514
Binding residue
(residue number reindexed from 1)		E88 V89 P108 T109 E111 R140 F149 I150 R151 T152 F155 W157 F204 T228 H230 W259 T262 R264
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
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:7qc1, PDBe:7qc1, PDBj:7qc1
PDBsum7qc1
PubMed
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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