FMO DATABASE

FMODB ID: P53VZ

Calculation Name: 1L2Y-A-MD4-35700ps

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	-55135.178032
FMO2-HF: Nuclear repulsion	47696.152264
FMO2-HF: Total energy	-7439.025768
FMO2-MP2: Total energy	-7461.3697

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.
17.826	22.553	7.95	-4.308	-8.37	0.022

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 : 0.863 / q_NPA : 0.912

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	0.089	0.068	2.157	-0.521	1.318	4.544	-2.428	-3.955	0.012
4	4	ILE	0	-0.009	-0.010	2.183	-7.482	-5.121	3.404	-1.675	-4.091	0.010
5	5	GLN	0	-0.032	-0.011	3.826	1.196	1.723	0.002	-0.205	-0.324	0.000
6	6	TRP	0	0.040	0.038	5.414	3.998	3.998	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.024	-0.034	6.716	2.792	2.792	0.000	0.000	0.000	0.000
8	8	LYS	1	0.933	0.959	7.690	34.928	34.928	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.853	-0.909	9.518	-27.473	-27.473	0.000	0.000	0.000	0.000
10	10	GLY	0	0.002	-0.007	11.408	2.063	2.063	0.000	0.000	0.000	0.000
11	11	GLY	0	0.012	0.008	10.992	1.464	1.464	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.056	-0.051	11.936	0.393	0.393	0.000	0.000	0.000	0.000
13	13	SER	0	0.044	0.042	15.057	0.798	0.798	0.000	0.000	0.000	0.000
14	14	SER	0	-0.099	-0.028	13.543	0.315	0.315	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.001	0.006	15.907	0.048	0.048	0.000	0.000	0.000	0.000
16	16	ARG	1	0.876	0.926	8.769	28.204	28.204	0.000	0.000	0.000	0.000
17	17	PRO	0	0.037	0.017	13.840	-0.594	-0.594	0.000	0.000	0.000	0.000
18	18	PRO	0	0.025	0.011	9.293	-0.925	-0.925	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.113	-0.086	6.726	0.165	0.165	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.925	8.678	-21.543	-21.543	0.000	0.000	0.000	0.000

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