FMO DATABASE

FMODB ID: XR518

Calculation Name: 1L2Y-A-MD4-11800ps

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	-54907.417724
FMO2-HF: Nuclear repulsion	47468.496596
FMO2-HF: Total energy	-7438.921128
FMO2-MP2: Total energy	-7461.276207

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.
29.081	32.835	1.547	-1.715	-3.586	-0.013

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 : 0.906 / q_NPA : 0.933

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	0.110	0.070	3.867	4.015	5.906	-0.011	-0.797	-1.083	-0.004
4	4	ILE	0	0.038	-0.007	2.256	0.854	1.727	1.522	-0.635	-1.761	-0.006
5	5	GLN	0	-0.010	-0.008	2.909	3.460	4.450	0.036	-0.283	-0.742	-0.003
6	6	TRP	0	0.046	0.059	5.623	4.181	4.181	0.000	0.000	0.000	0.000
7	7	LEU	0	0.008	0.006	7.232	3.422	3.422	0.000	0.000	0.000	0.000
8	8	LYS	1	0.870	0.936	7.541	33.362	33.362	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.931	-0.950	9.617	-26.939	-26.939	0.000	0.000	0.000	0.000
10	10	GLY	0	0.001	-0.013	11.618	2.013	2.013	0.000	0.000	0.000	0.000
11	11	GLY	0	0.006	-0.010	11.354	1.126	1.126	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.052	-0.030	12.118	0.625	0.625	0.000	0.000	0.000	0.000
13	13	SER	0	0.010	0.012	15.660	1.224	1.224	0.000	0.000	0.000	0.000
14	14	SER	0	-0.078	-0.025	13.957	0.900	0.900	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	-0.004	16.222	0.658	0.658	0.000	0.000	0.000	0.000
16	16	ARG	1	0.960	0.989	9.593	28.570	28.570	0.000	0.000	0.000	0.000
17	17	PRO	0	0.017	-0.003	15.011	-0.794	-0.794	0.000	0.000	0.000	0.000
18	18	PRO	0	0.035	0.012	11.039	-1.124	-1.124	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.141	-0.036	7.231	0.676	0.676	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.904	-0.965	8.682	-27.148	-27.148	0.000	0.000	0.000	0.000

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