FMO DATABASE

FMODB ID: P72RK

Calculation Name: 1L2Y-A-MD4-87000ps

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	-55087.148934
FMO2-HF: Nuclear repulsion	47648.079322
FMO2-HF: Total energy	-7439.069612
FMO2-MP2: Total energy	-7461.428143

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.
28.485	31.614	2.769	-1.604	-4.294	-0.001

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 : 0.880 / q_NPA : 0.916

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	0.116	0.045	3.856	3.425	4.561	-0.009	-0.356	-0.771	0.000
4	4	ILE	0	0.013	0.015	2.355	-0.403	0.912	2.777	-1.050	-3.041	-0.001
5	5	GLN	0	-0.080	-0.042	3.630	2.340	2.873	0.002	-0.190	-0.346	0.000
6	6	TRP	0	0.029	0.003	5.296	4.709	4.854	-0.001	-0.008	-0.136	0.000
7	7	LEU	0	0.017	0.001	7.318	3.906	3.906	0.000	0.000	0.000	0.000
8	8	LYS	1	0.898	0.954	7.555	32.382	32.382	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.776	-0.870	9.237	-28.183	-28.183	0.000	0.000	0.000	0.000
10	10	GLY	0	0.020	0.015	11.506	2.117	2.117	0.000	0.000	0.000	0.000
11	11	GLY	0	0.024	0.010	11.545	1.142	1.142	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.046	-0.003	12.345	0.501	0.501	0.000	0.000	0.000	0.000
13	13	SER	0	-0.018	-0.011	15.892	0.950	0.950	0.000	0.000	0.000	0.000
14	14	SER	0	-0.048	-0.037	13.459	0.539	0.539	0.000	0.000	0.000	0.000
15	15	GLY	0	0.012	0.009	15.500	0.285	0.285	0.000	0.000	0.000	0.000
16	16	ARG	1	0.787	0.874	9.556	28.792	28.792	0.000	0.000	0.000	0.000
17	17	PRO	0	0.043	0.025	14.878	-0.520	-0.520	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.045	-0.026	10.662	-1.310	-1.310	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.040	-0.011	7.117	0.670	0.670	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.911	-0.951	9.479	-22.857	-22.857	0.000	0.000	0.000	0.000

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