FMO DATABASE

FMODB ID: P3Q9L

Calculation Name: 1L2Y-A-MD4-16700ps

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	-55430.766541
FMO2-HF: Nuclear repulsion	47991.830053
FMO2-HF: Total energy	-7438.936488
FMO2-MP2: Total energy	-7461.286723

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.
3.085	3.833	15.781	-7.159	-9.37	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 : 0.866 / q_NPA : 0.910

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	0.127	0.085	2.515	2.241	7.405	2.095	-3.072	-4.187	-0.008
4	4	ILE	0	0.008	0.007	1.801	-2.898	-7.857	13.646	-4.011	-4.676	0.024
5	5	GLN	0	0.012	-0.003	3.654	0.725	1.268	0.040	-0.076	-0.507	0.001
6	6	TRP	0	0.026	0.029	5.982	1.751	1.751	0.000	0.000	0.000	0.000
7	7	LEU	0	0.057	0.025	5.645	1.496	1.496	0.000	0.000	0.000	0.000
8	8	LYS	1	0.915	0.961	7.667	25.696	25.696	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.882	-0.928	9.577	-21.124	-21.124	0.000	0.000	0.000	0.000
10	10	GLY	0	0.008	-0.007	11.603	1.144	1.144	0.000	0.000	0.000	0.000
11	11	GLY	0	0.019	-0.005	10.750	0.734	0.734	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.060	-0.054	11.701	0.130	0.130	0.000	0.000	0.000	0.000
13	13	SER	0	0.049	0.047	14.766	0.844	0.844	0.000	0.000	0.000	0.000
14	14	SER	0	-0.098	-0.021	12.936	0.095	0.095	0.000	0.000	0.000	0.000
15	15	GLY	0	0.003	-0.015	14.843	0.365	0.365	0.000	0.000	0.000	0.000
16	16	ARG	1	0.797	0.908	8.705	26.478	26.478	0.000	0.000	0.000	0.000
17	17	PRO	0	0.077	0.031	13.733	0.038	0.038	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.005	-0.004	9.870	-1.132	-1.132	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.072	-0.044	5.969	0.021	0.021	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.929	-0.951	7.439	-33.519	-33.519	0.000	0.000	0.000	0.000

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