FMO DATABASE

FMODB ID: PKG23

Calculation Name: 3CS4-A-Xray70

Preferred Name: Vitamin D receptor

Target Type: SINGLE PROTEIN

Ligand Name: (1s,3r,5z,7e,14beta,17alpha)-17-[(2s,4s)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol

ligand 3-letter code: COV

PDB ID: 3CS4

Chain ID: A

ChEMBL ID: CHEMBL1977

UniProt ID: P11473

Base Structure: X-ray

Registration Date: 2018-03-13

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	Other
Restraint	OptH
Protonation	Based on pKa values evaluated by PROPKA
Complement
Water	Other
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	414
LigandCharge	COV=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4231856.501795
FMO2-HF: Nuclear repulsion	4115972.097292
FMO2-HF: Total energy	-115884.404503
FMO2-MP2: Total energy	-116213.843529

3D Structure

Snapshot

Ligand structure

COV

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-134.785	-99.230	101.829	-39.167	-98.213	0.061

Interactive mode: IFIE and PIEDA for fragment #424(::)

Summations of interaction energy for fragment #424(::)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.

Interaction energy analysis for fragmet #424(::)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : ****** / q_Mulliken : ****** / q_NPA : ******

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].

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Interactive mode: IFIE and PIEDA for fragment #424(::)