FMO DATABASE

FMODB ID: P94M2

Calculation Name: 1L2Y-A-MD4-60800ps

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	-55414.758275
FMO2-HF: Nuclear repulsion	47975.743243
FMO2-HF: Total energy	-7439.015032
FMO2-MP2: Total energy	-7461.389478

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.
14.206	18.301	10.04	-4.669	-9.466	0.029

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 : 0.874 / q_NPA : 0.914

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	0.113	0.066	2.467	2.686	5.729	3.025	-2.123	-3.945	0.010
4	4	ILE	0	0.013	-0.009	2.021	-6.466	-5.877	6.990	-2.363	-5.216	0.018
5	5	GLN	0	-0.012	0.005	3.989	5.193	5.656	0.025	-0.183	-0.305	0.001
6	6	TRP	0	0.010	0.007	6.064	2.061	2.061	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.015	-0.005	5.888	1.937	1.937	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.928	6.999	34.688	34.688	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.770	-0.868	10.078	-21.653	-21.653	0.000	0.000	0.000	0.000
10	10	GLY	0	0.001	-0.004	11.834	1.343	1.343	0.000	0.000	0.000	0.000
11	11	GLY	0	0.032	0.018	11.083	0.854	0.854	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.046	12.027	0.204	0.204	0.000	0.000	0.000	0.000
13	13	SER	0	-0.065	-0.035	15.414	0.909	0.909	0.000	0.000	0.000	0.000
14	14	SER	0	-0.016	0.006	12.607	0.560	0.560	0.000	0.000	0.000	0.000
15	15	GLY	0	0.014	0.023	14.907	0.466	0.466	0.000	0.000	0.000	0.000
16	16	ARG	1	0.821	0.907	8.966	24.181	24.181	0.000	0.000	0.000	0.000
17	17	PRO	0	0.017	0.000	13.206	-0.433	-0.433	0.000	0.000	0.000	0.000
18	18	PRO	0	0.029	0.027	9.486	-0.916	-0.916	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.100	-0.045	5.943	0.593	0.593	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.926	-0.956	7.074	-32.001	-32.001	0.000	0.000	0.000	0.000

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