FMO DATABASE

FMODB ID: P3QNL

Calculation Name: 1L2Y-A-MD4-12700ps

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	-54920.548915
FMO2-HF: Nuclear repulsion	47481.600048
FMO2-HF: Total energy	-7438.948867
FMO2-MP2: Total energy	-7461.299911

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.
29.99	33.773	1.226	-1.979	-3.03	-0.013

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 : 0.883 / q_NPA : 0.919

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	0.139	0.089	3.422	5.519	8.589	-0.012	-1.493	-1.565	-0.007
4	4	ILE	0	-0.008	-0.006	2.339	1.777	2.308	1.239	-0.458	-1.312	-0.006
5	5	GLN	0	-0.016	-0.033	4.105	9.072	9.254	-0.001	-0.028	-0.153	0.000
6	6	TRP	0	0.041	0.030	6.225	2.540	2.540	0.000	0.000	0.000	0.000
7	7	LEU	0	0.005	0.002	7.834	2.785	2.785	0.000	0.000	0.000	0.000
8	8	LYS	1	0.867	0.924	7.976	31.530	31.530	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.820	-0.892	10.495	-20.994	-20.994	0.000	0.000	0.000	0.000
10	10	GLY	0	0.003	-0.006	12.527	1.532	1.532	0.000	0.000	0.000	0.000
11	11	GLY	0	0.051	0.025	12.637	0.955	0.955	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.074	-0.041	13.591	0.098	0.098	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	0.005	17.024	0.546	0.546	0.000	0.000	0.000	0.000
14	14	SER	0	-0.086	-0.027	14.363	0.307	0.307	0.000	0.000	0.000	0.000
15	15	GLY	0	0.026	-0.001	16.444	0.763	0.763	0.000	0.000	0.000	0.000
16	16	ARG	1	0.892	0.958	9.657	27.704	27.704	0.000	0.000	0.000	0.000
17	17	PRO	0	0.024	0.016	14.827	-0.500	-0.500	0.000	0.000	0.000	0.000
18	18	PRO	0	0.026	0.019	10.470	-1.260	-1.260	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.058	6.433	0.545	0.545	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.932	-0.960	8.258	-32.929	-32.929	0.000	0.000	0.000	0.000

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