FMO DATABASE

FMODB ID: XR948

Calculation Name: 1L2Y-A-MD4-68200ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-55465.801769
FMO2-HF: Nuclear repulsion	48026.724945
FMO2-HF: Total energy	-7439.076824
FMO2-MP2: Total energy	-7461.406665

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)

Summations of interaction energy for fragment #1(:1:ASN)

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.
10.333	16.646	4.2	-3.53	-6.984	0.021

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 0.946

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.	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].
3	3	TYR	0	0.101	0.065	2.516	5.003	8.312	1.632	-1.782	-3.159	0.009
4	4	ILE	0	0.062	0.030	2.392	-2.889	-0.159	2.562	-1.654	-3.639	0.012
5	5	GLN	0	-0.075	-0.041	4.178	0.703	0.977	0.006	-0.094	-0.186	0.000
6	6	TRP	0	0.024	0.010	6.407	2.906	2.906	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.010	-0.006	5.338	2.495	2.495	0.000	0.000	0.000	0.000
8	8	LYS	1	0.919	0.970	7.887	32.770	32.770	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.885	-0.926	10.025	-23.602	-23.602	0.000	0.000	0.000	0.000
10	10	GLY	0	0.020	0.005	11.395	1.683	1.683	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.004	10.576	1.164	1.164	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.042	-0.026	11.433	0.137	0.137	0.000	0.000	0.000	0.000
13	13	SER	0	-0.066	-0.038	14.871	0.400	0.400	0.000	0.000	0.000	0.000
14	14	SER	0	0.001	0.005	12.572	0.268	0.268	0.000	0.000	0.000	0.000
15	15	GLY	0	0.007	0.006	14.819	0.070	0.070	0.000	0.000	0.000	0.000
16	16	ARG	1	0.842	0.920	11.017	23.977	23.977	0.000	0.000	0.000	0.000
17	17	PRO	0	0.052	0.019	13.605	-0.464	-0.464	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	0.019	8.544	-0.695	-0.695	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.067	-0.051	6.266	0.665	0.665	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.916	-0.949	6.624	-34.258	-34.258	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)