FMO DATABASE

FMODB ID: P52GZ

Calculation Name: 1L2Y-A-MD4-67800ps

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	-55729.155697
FMO2-HF: Nuclear repulsion	48290.091643
FMO2-HF: Total energy	-7439.064053
FMO2-MP2: Total energy	-7461.438183

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.
8.648	16.131	5.056	-4.796	-7.742	0.027

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 : 0.871 / q_NPA : 0.904

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	0.086	0.051	2.752	1.822	6.031	0.753	-1.940	-3.021	0.003
4	4	ILE	0	0.059	0.014	2.227	-5.297	-2.924	4.297	-2.533	-4.137	0.024
5	5	GLN	0	-0.064	-0.033	3.581	-5.071	-4.343	0.007	-0.314	-0.421	0.000
6	6	TRP	0	0.012	0.006	5.190	3.733	3.906	-0.001	-0.009	-0.163	0.000
7	7	LEU	0	0.025	0.014	6.945	2.388	2.388	0.000	0.000	0.000	0.000
8	8	LYS	1	0.878	0.915	6.642	38.064	38.064	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.819	-0.876	9.371	-26.523	-26.523	0.000	0.000	0.000	0.000
10	10	GLY	0	0.054	0.045	11.414	1.734	1.734	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.001	0.003	11.203	1.427	1.427	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.010	-0.019	12.262	-0.101	-0.101	0.000	0.000	0.000	0.000
13	13	SER	0	-0.065	-0.029	15.331	0.503	0.503	0.000	0.000	0.000	0.000
14	14	SER	0	0.001	0.005	13.223	0.460	0.460	0.000	0.000	0.000	0.000
15	15	GLY	0	0.008	0.008	15.523	0.214	0.214	0.000	0.000	0.000	0.000
16	16	ARG	1	0.785	0.887	9.066	28.129	28.129	0.000	0.000	0.000	0.000
17	17	PRO	0	0.043	0.009	13.611	-0.279	-0.279	0.000	0.000	0.000	0.000
18	18	PRO	0	0.001	0.001	9.534	-1.427	-1.427	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.139	-0.057	6.007	0.909	0.909	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.893	-0.940	7.178	-32.037	-32.037	0.000	0.000	0.000	0.000

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