FMO DATABASE

FMODB ID: PKG33

Calculation Name: 1L2Y-A-MD4-94500ps

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	-55289.924806
FMO2-HF: Nuclear repulsion	47850.92903
FMO2-HF: Total energy	-7438.995775
FMO2-MP2: Total energy	-7461.374068

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.
14.325	14.288	15.662	-6.176	-9.447	0.038

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 : 0.906 / q_NPA : 0.935

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	0.113	0.076	2.613	3.574	6.108	2.088	-1.539	-3.082	0.010
4	4	ILE	0	-0.009	-0.036	1.862	-4.964	-8.245	13.550	-4.350	-5.919	0.026
5	5	GLN	0	-0.028	-0.007	3.795	-2.515	-1.805	0.024	-0.287	-0.446	0.002
6	6	TRP	0	-0.006	-0.006	5.535	4.194	4.194	0.000	0.000	0.000	0.000
7	7	LEU	0	0.002	-0.021	6.085	2.470	2.470	0.000	0.000	0.000	0.000
8	8	LYS	1	0.909	0.948	6.378	35.241	35.241	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.800	-0.880	9.693	-26.925	-26.925	0.000	0.000	0.000	0.000
10	10	GLY	0	0.021	0.009	11.140	1.722	1.722	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.059	-0.019	10.458	1.201	1.201	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.034	-0.013	11.411	0.365	0.365	0.000	0.000	0.000	0.000
13	13	SER	0	-0.011	-0.003	14.473	0.756	0.756	0.000	0.000	0.000	0.000
14	14	SER	0	-0.022	-0.009	12.550	0.256	0.256	0.000	0.000	0.000	0.000
15	15	GLY	0	0.037	0.017	14.696	0.178	0.178	0.000	0.000	0.000	0.000
16	16	ARG	1	0.808	0.914	9.425	26.538	26.538	0.000	0.000	0.000	0.000
17	17	PRO	0	0.031	0.012	13.704	-0.424	-0.424	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.028	-0.021	8.982	-1.011	-1.011	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.067	-0.033	5.642	0.383	0.383	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.938	8.783	-26.714	-26.714	0.000	0.000	0.000	0.000

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