FMO DATABASE

FMODB ID: PG6Y1

Calculation Name: 1L2Y-A-MD4-61400ps

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	-55586.317969
FMO2-HF: Nuclear repulsion	48147.360085
FMO2-HF: Total energy	-7438.957884
FMO2-MP2: Total energy	-7461.320643

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.
5.186	8.812	11.592	-5.232	-9.986	0.021

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 : 0.863 / q_NPA : 0.919

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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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	0.117	0.087	2.480	0.591	3.822	1.775	-1.901	-3.105	0.007
4	4	ILE	0	-0.011	-0.019	2.051	-10.360	-10.509	9.804	-3.085	-6.570	0.013
5	5	GLN	0	0.004	-0.004	3.885	-2.577	-2.033	0.013	-0.246	-0.311	0.001
6	6	TRP	0	-0.001	0.014	5.827	3.771	3.771	0.000	0.000	0.000	0.000
7	7	LEU	0	0.026	0.012	6.441	2.089	2.089	0.000	0.000	0.000	0.000
8	8	LYS	1	0.866	0.944	6.940	34.590	34.590	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.800	-0.861	9.711	-24.101	-24.101	0.000	0.000	0.000	0.000
10	10	GLY	0	0.009	-0.014	11.751	1.568	1.568	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	-0.015	10.737	1.178	1.178	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.028	-0.032	11.712	0.310	0.310	0.000	0.000	0.000	0.000
13	13	SER	0	-0.085	-0.034	15.209	0.198	0.198	0.000	0.000	0.000	0.000
14	14	SER	0	0.054	0.039	12.688	0.540	0.540	0.000	0.000	0.000	0.000
15	15	GLY	0	0.023	0.031	14.765	0.089	0.089	0.000	0.000	0.000	0.000
16	16	ARG	1	0.801	0.878	9.639	25.952	25.952	0.000	0.000	0.000	0.000
17	17	PRO	0	0.016	-0.001	13.060	-0.197	-0.197	0.000	0.000	0.000	0.000
18	18	PRO	0	0.008	0.002	9.610	-1.193	-1.193	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.107	-0.067	5.805	0.383	0.383	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.906	-0.925	7.303	-27.645	-27.645	0.000	0.000	0.000	0.000

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