FMO DATABASE

FMODB ID: P98G2

Calculation Name: 1L2Y-A-MD4-95300ps

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	-56300.679705
FMO2-HF: Nuclear repulsion	48861.593271
FMO2-HF: Total energy	-7439.086434
FMO2-MP2: Total energy	-7461.444907

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.
0.815	5.797	9.612	-5.154	-9.439	0.022

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 : 0.885 / q_NPA : 0.930

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	0.098	0.080	2.278	0.079	3.819	3.697	-3.137	-4.299	0.003
4	4	ILE	0	0.027	-0.001	2.121	-5.879	-5.027	5.913	-1.912	-4.853	0.019
5	5	GLN	0	-0.045	-0.016	4.198	0.465	0.678	0.004	-0.101	-0.116	0.000
6	6	TRP	0	0.038	0.003	5.762	2.601	2.601	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.003	0.023	6.410	2.242	2.242	0.000	0.000	0.000	0.000
8	8	LYS	1	0.913	0.953	7.259	36.102	36.102	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.848	-0.892	10.146	-22.846	-22.846	0.000	0.000	0.000	0.000
10	10	GLY	0	0.037	0.008	11.854	1.320	1.320	0.000	0.000	0.000	0.000
11	11	GLY	0	0.027	0.003	10.497	0.819	0.819	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.013	-0.029	11.496	0.227	0.227	0.000	0.000	0.000	0.000
13	13	SER	0	-0.046	-0.003	14.482	0.690	0.690	0.000	0.000	0.000	0.000
14	14	SER	0	-0.063	-0.035	12.258	0.518	0.518	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	0.028	14.866	0.076	0.076	0.000	0.000	0.000	0.000
16	16	ARG	1	0.793	0.868	8.950	25.479	25.479	0.000	0.000	0.000	0.000
17	17	PRO	0	0.034	0.033	12.836	-0.123	-0.123	0.000	0.000	0.000	0.000
18	18	PRO	0	0.041	-0.004	9.405	-1.374	-1.374	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.110	-0.050	5.068	-0.558	-0.543	-0.001	-0.002	-0.012	0.000
20	20	SER	-1	-0.929	-0.946	5.167	-39.023	-38.861	-0.001	-0.002	-0.159	0.000

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