Structure of PDB 4h6q Chain A Binding Site BS01

Receptor Information
>4h6q Chain A (length=281) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQVEQLARQKMWNLAERFVAGESIESAIQAVQALERDGIAGNLDLLGEFI
DSPAKCTEFADDVIKLIEAAHAAGIKPYVSIKLSSVGQGKDENGEDLGLT
NARRIIAKAKEYGGFICLDMEDHTRVDVTLEQFRTLVGEFGAEHVGTVLQ
SYLYRSLGDRASLDDLRPNIRMVKGAYLEPATVAYPDKADVDQNYRRLVF
QHLKAGNYTNVATHDERIIDDVKRFVLAHGIGKDAFEFQMLYGIRRDLQK
QLAAEGYRVRVYLPYGRDWYAYFSRRIAETP
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4h6q Chain A Residue 2001 [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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PDB4h6q Crystal structures and kinetics of monofunctional proline dehydrogenase provide insight into substrate recognition and conformational changes associated with flavin reduction and product release.
Resolution1.359 Å
Binding residue
(original residue number in PDB)		D135 M136 Q166 R187 V189 K190 G191 A192 A228 T229 H230 M256 L257 I260 R292 E295 P297
Binding residue
(residue number reindexed from 1)		D119 M120 Q150 R171 V173 K174 G175 A176 A212 T213 H214 M240 L241 I244 R276 E279 P281
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.5.2: proline dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004657 proline dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0006560 proline metabolic process
GO:0006562 proline catabolic process
GO:0010133 proline catabolic process to glutamate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4h6q, PDBe:4h6q, PDBj:4h6q
PDBsum4h6q
PubMed23151026
UniProtQ9RW55|PRODH_DEIRA Proline dehydrogenase (Gene Name=DR_0814)

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