Structure of PDB 7ocr Chain B Binding Site BS01

Receptor Information
>7ocr Chain B (length=675) 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
CLGLSATTAEKLAQRLYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERL
RKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIF
LKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEK
AHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGG
GYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDER
IENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFN
SQEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDT
VVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEEDCNKLTPDQLNQASIY
VDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQ
ITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAE
VKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNE
RVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQ
NLDLSTAQRRQLEAELVQLIQYLFS
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 chain7ocr Chain B Residue 806 [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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PDB7ocr Unidirectional mannitol synthesis of Acinetobacter baumannii MtlD is facilitated by the helix-loop-helix-mediated dimer formation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G251 G253 A254 I255 T280 R281 L336 P337 A340 L373 N374 V418 R606 R609
Binding residue
(residue number reindexed from 1)		G244 G246 A247 I248 T273 R274 L329 P330 A333 L361 N362 V406 R587 R590
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:7ocr, PDBe:7ocr, PDBj:7ocr
PDBsum7ocr
PubMed35363566
UniProtD0C7J2

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