FMO DATABASE

FMODB ID: X6N1Z

Calculation Name: 1L2Y-A-MD4-80600ps

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	-55240.57008
FMO2-HF: Nuclear repulsion	47801.574126
FMO2-HF: Total energy	-7438.995954
FMO2-MP2: Total energy	-7461.342657

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.
12.084	17.327	4.894	-2.916	-7.221	0.017

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 : 0.877 / q_NPA : 0.911

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	0.126	0.058	2.342	-0.275	2.233	3.702	-2.043	-4.167	0.010
4	4	ILE	0	0.003	0.010	2.606	-4.474	-2.065	1.194	-0.816	-2.787	0.007
5	5	GLN	0	0.053	0.011	4.754	1.559	1.790	-0.001	-0.055	-0.175	0.000
6	6	TRP	0	-0.013	0.002	6.282	3.768	3.768	0.000	0.000	0.000	0.000
7	7	LEU	0	0.000	-0.006	6.697	3.077	3.077	0.000	0.000	0.000	0.000
8	8	LYS	1	0.947	0.983	8.741	28.938	28.938	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.860	-0.900	10.465	-25.588	-25.588	0.000	0.000	0.000	0.000
10	10	GLY	0	0.021	0.012	12.530	1.674	1.674	0.000	0.000	0.000	0.000
11	11	GLY	0	0.012	-0.009	10.968	0.827	0.827	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.039	-0.019	11.909	0.402	0.402	0.000	0.000	0.000	0.000
13	13	SER	0	-0.008	0.010	14.876	0.758	0.758	0.000	0.000	0.000	0.000
14	14	SER	0	-0.070	-0.036	12.981	0.559	0.559	0.000	0.000	0.000	0.000
15	15	GLY	0	0.057	0.039	15.115	0.012	0.012	0.000	0.000	0.000	0.000
16	16	ARG	1	0.786	0.875	9.596	26.332	26.332	0.000	0.000	0.000	0.000
17	17	PRO	0	0.007	0.006	13.233	-0.077	-0.077	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.051	-0.031	8.488	-1.130	-1.130	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.041	-0.028	5.048	0.540	0.635	-0.001	-0.002	-0.092	0.000
20	20	SER	-1	-0.913	-0.946	7.914	-24.818	-24.818	0.000	0.000	0.000	0.000

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