FMO DATABASE

FMODB ID: PZ6VN

Calculation Name: 1L2Y-A-MD4-58300ps

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	-55090.168401
FMO2-HF: Nuclear repulsion	47651.169628
FMO2-HF: Total energy	-7438.998773
FMO2-MP2: Total energy	-7461.359867

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.
17.387	24.449	2.788	-3.328	-6.52	0.011

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 : 0.887 / q_NPA : 0.916

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	0.143	0.076	2.310	-1.240	1.606	1.913	-1.801	-2.958	0.006
4	4	ILE	0	-0.014	0.000	2.584	-4.007	-0.765	0.842	-1.184	-2.899	0.007
5	5	GLN	0	-0.036	-0.024	3.284	3.912	4.886	0.033	-0.343	-0.663	-0.002
6	6	TRP	0	0.011	0.023	5.641	3.914	3.914	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.025	-0.035	6.701	2.311	2.311	0.000	0.000	0.000	0.000
8	8	LYS	1	0.924	0.982	7.718	29.511	29.511	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.836	-0.920	9.703	-25.649	-25.649	0.000	0.000	0.000	0.000
10	10	GLY	0	0.030	0.016	12.041	1.645	1.645	0.000	0.000	0.000	0.000
11	11	GLY	0	0.021	0.010	11.197	1.234	1.234	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.045	-0.034	12.126	0.198	0.198	0.000	0.000	0.000	0.000
13	13	SER	0	0.010	0.025	15.522	0.739	0.739	0.000	0.000	0.000	0.000
14	14	SER	0	-0.029	-0.012	13.059	0.398	0.398	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.009	-0.011	14.971	0.877	0.877	0.000	0.000	0.000	0.000
16	16	ARG	1	0.784	0.894	8.074	28.370	28.370	0.000	0.000	0.000	0.000
17	17	PRO	0	0.037	0.011	13.805	-0.051	-0.051	0.000	0.000	0.000	0.000
18	18	PRO	0	0.008	0.006	10.083	-1.351	-1.351	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.078	-0.045	5.967	0.289	0.289	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.942	8.710	-23.713	-23.713	0.000	0.000	0.000	0.000

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