Structure of PDB 7oct Chain B Binding Site BS02

Receptor Information
>7oct Chain B (length=678) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQ
CLGLSATTAEKLAQRLYYKEIRKRADEMELEHIRKHGVPIKKGLVQVLER
LRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEI
FLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLE
KAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIG
GGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDE
RIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARF
NSEPLTFLIILAKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDT
VVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEIEIEDCNKLTPDQLNQA
SIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVL
VDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENL
IAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLN
HNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQ
QIQNLDLSTAQRRQLEAELVQLIQYLFS
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 chain7oct Chain B Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7oct Unidirectional mannitol synthesis of Acinetobacter baumannii MtlD is facilitated by the helix-loop-helix-mediated dimer formation.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G251 F252 A254 I255 T280 R281 P337 A340 L373 A374 V414 R416 M417 V418 K420 R606 R609
Binding residue
(residue number reindexed from 1)		G245 F246 A248 I249 T274 R275 P331 A334 L361 A362 V402 R404 M405 V406 K408 R590 R593
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7oct, PDBe:7oct, PDBj:7oct
PDBsum7oct
PubMed35363566
UniProtD0C7J2

[Back to BioLiP]