FMO DATABASE

FMODB ID: XR9G8

Calculation Name: 1L2Y-A-MD4-76400ps

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	-55717.735525
FMO2-HF: Nuclear repulsion	48278.697394
FMO2-HF: Total energy	-7439.038131
FMO2-MP2: Total energy	-7461.403084

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.
18.678	21.132	12.686	-6.29	-8.85	0.01

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 : 0.880 / q_NPA : 0.931

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	0.065	2.465	3.608	5.802	1.678	-1.470	-2.402	0.004
4	4	ILE	0	0.003	-0.030	1.867	-6.119	-8.521	10.797	-3.540	-4.855	0.016
5	5	GLN	0	-0.024	-0.009	3.052	-0.302	2.360	0.211	-1.280	-1.593	-0.010
6	6	TRP	0	-0.009	0.017	5.430	4.013	4.013	0.000	0.000	0.000	0.000
7	7	LEU	0	0.035	0.025	6.281	2.751	2.751	0.000	0.000	0.000	0.000
8	8	LYS	1	0.885	0.935	5.711	41.034	41.034	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.833	-0.912	9.254	-29.787	-29.787	0.000	0.000	0.000	0.000
10	10	GLY	0	0.036	0.015	11.208	1.698	1.698	0.000	0.000	0.000	0.000
11	11	GLY	0	0.021	0.000	10.977	1.330	1.330	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.092	-0.045	11.863	0.279	0.279	0.000	0.000	0.000	0.000
13	13	SER	0	-0.014	-0.005	15.301	0.721	0.721	0.000	0.000	0.000	0.000
14	14	SER	0	-0.056	-0.010	12.398	0.525	0.525	0.000	0.000	0.000	0.000
15	15	GLY	0	0.064	0.033	14.515	0.148	0.148	0.000	0.000	0.000	0.000
16	16	ARG	1	0.817	0.884	8.798	27.949	27.949	0.000	0.000	0.000	0.000
17	17	PRO	0	0.038	0.018	13.665	-0.304	-0.304	0.000	0.000	0.000	0.000
18	18	PRO	0	0.004	0.020	10.348	-1.205	-1.205	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.099	-0.051	6.531	0.534	0.534	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.918	-0.952	7.988	-28.195	-28.195	0.000	0.000	0.000	0.000

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