FMO DATABASE

FMODB ID: P4JNN

Calculation Name: 1L2Y-A-MD4-92400ps

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	-55651.979741
FMO2-HF: Nuclear repulsion	48212.963257
FMO2-HF: Total energy	-7439.016484
FMO2-MP2: Total energy	-7461.371721

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.
14.028	18.573	8.838	-4.366	-9.018	0.017

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 : 0.861 / q_NPA : 0.912

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	0.124	0.074	2.425	-0.723	2.186	1.834	-1.767	-2.976	0.001
4	4	ILE	0	0.005	0.010	2.233	-5.817	-4.782	6.996	-2.383	-5.649	0.015
5	5	GLN	0	-0.046	-0.067	4.084	1.085	1.686	0.008	-0.216	-0.393	0.001
6	6	TRP	0	0.007	0.034	5.894	2.765	2.765	0.000	0.000	0.000	0.000
7	7	LEU	0	0.050	0.012	6.780	2.595	2.595	0.000	0.000	0.000	0.000
8	8	LYS	1	0.860	0.945	5.969	38.061	38.061	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.826	-0.906	9.749	-26.483	-26.483	0.000	0.000	0.000	0.000
10	10	GLY	0	0.044	0.022	11.623	1.818	1.818	0.000	0.000	0.000	0.000
11	11	GLY	0	0.020	0.019	10.920	1.115	1.115	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.055	-0.039	11.869	0.266	0.266	0.000	0.000	0.000	0.000
13	13	SER	0	-0.037	-0.027	15.151	0.749	0.749	0.000	0.000	0.000	0.000
14	14	SER	0	-0.009	0.024	12.978	0.220	0.220	0.000	0.000	0.000	0.000
15	15	GLY	0	0.018	0.008	15.072	0.230	0.230	0.000	0.000	0.000	0.000
16	16	ARG	1	0.825	0.895	9.247	26.128	26.128	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.029	13.575	-0.626	-0.626	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.032	-0.032	9.565	-0.901	-0.901	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.078	-0.031	6.100	0.649	0.649	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.910	-0.939	8.288	-27.103	-27.103	0.000	0.000	0.000	0.000

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