Structure of PDB 6kwt Chain A Binding Site BS01

Receptor Information
>6kwt Chain A (length=338) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITVIVSGATGFIAQHVVKQLLAKNYQVIGTVRSTAKGDHLLKLFNNPKN
LSYEIVEDVGTKGAFDKVLQKHGEAKVFLHLASPFHFNVTDVEKELLLPA
VDGTKNVLQAIYNFGNNIEKVVITSSYAAISTASKEADKNAIITEKDWNE
ISWQDALLNPVNGYRGSKKFAEKAAWDFIKSNDNVKFSLSTINPSFVFGP
QSFGSEIKQSLNTSSEIINSILKLKPNDSIPASKGGWVDVRDVAKAHIIA
FENEDAKNQRILLNSGRFTSQSLVDIINDKFPDLKGKIPVDPGSDKSVIA
ESLATIDDTKSRELLGFEYYNLEQSVYDTVEQIVNAHK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)OP(=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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain6kwt Chain A 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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PDB6kwt Crystal Structure of NADPH-Dependent Methylglyoxal Reductase Gre2 from Candida Albicans
Resolution3.02 Å
Binding residue
(original residue number in PDB)		T13 G14 F15 I16 R36 D61 V62 L84 A85 S86 P87 F88 S128 S129 Y167 K171 V200 S217
Binding residue
(residue number reindexed from 1)		T10 G11 F12 I13 R33 D58 V59 L81 A82 S83 P84 F85 S125 S126 Y164 K168 V197 S214
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0008643 carbohydrate transport

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Molecular Function
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Biological Process
External links
PDB RCSB:6kwt, PDBe:6kwt, PDBj:6kwt
PDBsum6kwt
PubMed
UniProtQ5ABT9

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