FMO DATABASE

FMODB ID: P94N2

Calculation Name: 1L2Y-A-MD4-50800ps

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	-55249.33613
FMO2-HF: Nuclear repulsion	47810.322619
FMO2-HF: Total energy	-7439.013511
FMO2-MP2: Total energy	-7461.383288

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.
21.96	27.938	5.268	-3.745	-7.503	0.013

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 : 0.870 / q_NPA : 0.909

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	0.116	0.084	2.704	1.003	4.120	0.942	-1.488	-2.571	0.003
4	4	ILE	0	0.032	-0.009	2.089	-7.021	-4.721	4.321	-2.021	-4.601	0.010
5	5	GLN	0	-0.087	-0.056	3.748	0.136	0.697	0.005	-0.236	-0.331	0.000
6	6	TRP	0	0.004	0.009	5.703	3.149	3.149	0.000	0.000	0.000	0.000
7	7	LEU	0	0.044	0.018	6.461	2.571	2.571	0.000	0.000	0.000	0.000
8	8	LYS	1	0.870	0.938	5.807	40.996	40.996	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.741	-0.852	9.266	-25.338	-25.338	0.000	0.000	0.000	0.000
10	10	GLY	0	0.028	0.005	11.284	1.752	1.752	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.024	-0.006	11.083	1.332	1.332	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.043	12.016	0.069	0.069	0.000	0.000	0.000	0.000
13	13	SER	0	0.004	0.023	15.362	1.039	1.039	0.000	0.000	0.000	0.000
14	14	SER	0	-0.069	-0.021	13.352	0.454	0.454	0.000	0.000	0.000	0.000
15	15	GLY	0	0.026	0.008	15.877	0.447	0.447	0.000	0.000	0.000	0.000
16	16	ARG	1	0.799	0.893	9.111	27.983	27.983	0.000	0.000	0.000	0.000
17	17	PRO	0	0.046	0.025	13.439	-0.188	-0.188	0.000	0.000	0.000	0.000
18	18	PRO	0	0.024	0.001	10.000	-1.485	-1.485	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.143	-0.082	5.923	-0.081	-0.081	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.898	-0.911	7.731	-24.858	-24.858	0.000	0.000	0.000	0.000

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