FMO DATABASE

FMODB ID: PLZ69

Calculation Name: 1L2Y-A-MD4-70900ps

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	-55537.064717
FMO2-HF: Nuclear repulsion	48098.139946
FMO2-HF: Total energy	-7438.924771
FMO2-MP2: Total energy	-7461.30658

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.
14.229	15.223	12.058	-4.998	-8.053	0.032

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 : 0.865 / q_NPA : 0.907

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	0.097	0.061	2.489	4.258	7.989	2.127	-2.203	-3.655	0.006
4	4	ILE	0	0.028	0.004	1.922	-2.395	-5.546	9.918	-2.719	-4.047	0.025
5	5	GLN	0	-0.090	-0.059	3.712	1.216	1.630	0.013	-0.076	-0.351	0.001
6	6	TRP	0	0.071	0.047	5.729	2.062	2.062	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.035	-0.020	6.461	2.270	2.270	0.000	0.000	0.000	0.000
8	8	LYS	1	0.917	0.970	7.617	28.690	28.690	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.816	-0.902	9.562	-24.171	-24.171	0.000	0.000	0.000	0.000
10	10	GLY	0	0.044	0.040	11.225	1.355	1.355	0.000	0.000	0.000	0.000
11	11	GLY	0	0.020	0.002	10.539	0.762	0.762	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.025	-0.018	11.553	0.179	0.179	0.000	0.000	0.000	0.000
13	13	SER	0	-0.053	-0.020	14.695	0.241	0.241	0.000	0.000	0.000	0.000
14	14	SER	0	0.009	0.014	12.978	0.597	0.597	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.025	-0.013	15.360	0.316	0.316	0.000	0.000	0.000	0.000
16	16	ARG	1	0.846	0.919	8.980	25.265	25.265	0.000	0.000	0.000	0.000
17	17	PRO	0	0.001	-0.011	13.750	-0.026	-0.026	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	0.005	9.533	-1.026	-1.026	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.070	-0.033	6.125	0.232	0.232	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.953	-0.973	8.375	-25.596	-25.596	0.000	0.000	0.000	0.000

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