FMO DATABASE

FMODB ID: X175Z

Calculation Name: 1L2Y-A-MD4-63500ps

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	-55467.943462
FMO2-HF: Nuclear repulsion	48028.945337
FMO2-HF: Total energy	-7438.998125
FMO2-MP2: Total energy	-7461.375654

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.
9.309	12.532	7.412	-3.114	-7.52	0.02

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 : 0.918

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	0.105	0.063	2.266	1.715	3.243	5.095	-2.232	-4.391	0.013
4	4	ILE	0	-0.019	-0.020	2.317	-3.729	-2.464	2.318	-0.770	-2.813	0.007
5	5	GLN	0	0.013	-0.012	4.214	-0.198	0.174	0.000	-0.110	-0.262	0.000
6	6	TRP	0	0.028	0.022	5.923	3.387	3.387	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.055	-0.036	6.464	2.737	2.737	0.000	0.000	0.000	0.000
8	8	LYS	1	0.916	0.960	7.833	31.554	31.554	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.821	-0.862	10.062	-25.536	-25.536	0.000	0.000	0.000	0.000
10	10	GLY	0	0.039	-0.002	12.060	1.558	1.558	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.004	0.004	10.822	1.241	1.241	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.049	-0.025	11.941	-0.018	-0.018	0.000	0.000	0.000	0.000
13	13	SER	0	-0.006	0.021	14.991	0.968	0.968	0.000	0.000	0.000	0.000
14	14	SER	0	-0.063	-0.060	12.606	0.435	0.435	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	0.007	14.690	0.135	0.135	0.000	0.000	0.000	0.000
16	16	ARG	1	0.810	0.894	9.131	26.746	26.746	0.000	0.000	0.000	0.000
17	17	PRO	0	0.082	0.061	13.090	-0.377	-0.377	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.012	8.997	-1.362	-1.362	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.109	-0.065	5.067	0.321	0.379	-0.001	-0.002	-0.054	0.000
20	20	SER	-1	-0.904	-0.934	7.533	-30.268	-30.268	0.000	0.000	0.000	0.000

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