FMO DATABASE

FMODB ID: XQY4Y

Calculation Name: 1L2Y-A-MD4-70100ps

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	-55409.130583
FMO2-HF: Nuclear repulsion	47970.04009
FMO2-HF: Total energy	-7439.090493
FMO2-MP2: Total energy	-7461.460182

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.
-1.329	3.427	6.1	-3.8	-7.054	0.014

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 : 0.853 / q_NPA : 0.917

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	0.072	0.027	2.745	7.124	10.510	1.713	-1.889	-3.210	0.001
4	4	ILE	0	0.037	0.019	2.112	-3.926	-2.779	4.373	-1.820	-3.699	0.012
5	5	GLN	0	-0.041	-0.011	3.992	-0.659	-0.436	0.014	-0.091	-0.145	0.001
6	6	TRP	0	-0.001	0.003	6.394	2.149	2.149	0.000	0.000	0.000	0.000
7	7	LEU	0	0.030	0.003	6.323	1.758	1.758	0.000	0.000	0.000	0.000
8	8	LYS	1	0.874	0.931	7.756	26.201	26.201	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.811	-0.872	9.797	-22.795	-22.795	0.000	0.000	0.000	0.000
10	10	GLY	0	0.041	0.022	11.567	1.342	1.342	0.000	0.000	0.000	0.000
11	11	GLY	0	0.010	-0.020	11.087	0.663	0.663	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.060	-0.028	11.889	0.334	0.334	0.000	0.000	0.000	0.000
13	13	SER	0	0.012	0.004	15.434	0.671	0.671	0.000	0.000	0.000	0.000
14	14	SER	0	-0.053	-0.003	12.656	0.154	0.154	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	0.008	14.809	0.293	0.293	0.000	0.000	0.000	0.000
16	16	ARG	1	0.823	0.904	9.174	23.745	23.745	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.008	13.203	-0.259	-0.259	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.023	0.008	8.450	-0.910	-0.910	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.029	-0.021	5.865	0.847	0.847	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.968	-0.979	6.890	-38.061	-38.061	0.000	0.000	0.000	0.000

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