FMO DATABASE

FMODB ID: XV5V1

Calculation Name: 1L2Y-A-MD4-63600ps

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	-55506.035217
FMO2-HF: Nuclear repulsion	48067.05151
FMO2-HF: Total energy	-7438.983707
FMO2-MP2: Total energy	-7461.35416

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.
4.345	10.324	7.362	-5.035	-8.308	0.006

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 : 0.850 / q_NPA : 0.904

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	0.148	0.085	2.659	2.657	5.791	1.770	-1.669	-3.236	0.006
4	4	ILE	0	-0.034	-0.026	2.075	-5.613	-5.228	5.225	-2.090	-3.521	0.013
5	5	GLN	0	-0.021	-0.037	2.553	1.948	4.308	0.368	-1.274	-1.454	-0.013
6	6	TRP	0	0.003	0.046	5.883	2.806	2.806	0.000	0.000	0.000	0.000
7	7	LEU	0	0.071	0.028	5.853	2.434	2.434	0.000	0.000	0.000	0.000
8	8	LYS	1	0.872	0.935	7.348	32.807	32.807	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.816	-0.889	10.201	-24.947	-24.947	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	0.001	11.701	1.732	1.732	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	-0.028	10.530	1.188	1.188	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.035	-0.012	11.430	0.097	0.097	0.000	0.000	0.000	0.000
13	13	SER	0	-0.017	0.012	14.941	0.683	0.683	0.000	0.000	0.000	0.000
14	14	SER	0	-0.012	-0.019	12.887	0.156	0.156	0.000	0.000	0.000	0.000
15	15	GLY	0	0.004	0.012	15.044	0.083	0.083	0.000	0.000	0.000	0.000
16	16	ARG	1	0.804	0.913	9.733	26.319	26.319	0.000	0.000	0.000	0.000
17	17	PRO	0	0.012	-0.023	13.380	-0.579	-0.579	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.008	0.017	9.244	-1.238	-1.238	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.070	-0.026	5.593	0.136	0.136	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.920	-0.961	5.012	-36.324	-36.224	-0.001	-0.002	-0.097	0.000

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