FMO DATABASE

FMODB ID: P2KZR

Calculation Name: 1L2Y-A-MD4-8100ps

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	-55310.204786
FMO2-HF: Nuclear repulsion	47871.118416
FMO2-HF: Total energy	-7439.08637
FMO2-MP2: Total energy	-7461.42928

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.
11.96	14.859	9.353	-4.495	-7.757	0.031

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 : 0.914 / q_NPA : 0.946

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	0.107	0.065	2.491	2.121	4.842	1.566	-1.494	-2.793	0.010
4	4	ILE	0	-0.017	-0.024	2.019	-6.458	-6.932	7.770	-2.725	-4.571	0.020
5	5	GLN	0	-0.047	-0.029	3.823	-1.248	-0.596	0.017	-0.276	-0.393	0.001
6	6	TRP	0	0.019	-0.004	5.691	4.012	4.012	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.006	-0.011	6.598	2.574	2.574	0.000	0.000	0.000	0.000
8	8	LYS	1	0.852	0.935	7.598	29.759	29.759	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.812	-0.904	9.439	-27.675	-27.675	0.000	0.000	0.000	0.000
10	10	GLY	0	0.027	0.020	11.596	1.975	1.975	0.000	0.000	0.000	0.000
11	11	GLY	0	0.005	0.017	10.498	0.632	0.632	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.043	-0.031	11.412	0.520	0.520	0.000	0.000	0.000	0.000
13	13	SER	0	-0.050	-0.021	14.550	0.722	0.722	0.000	0.000	0.000	0.000
14	14	SER	0	-0.006	0.011	13.319	0.281	0.281	0.000	0.000	0.000	0.000
15	15	GLY	0	0.009	-0.008	15.576	0.351	0.351	0.000	0.000	0.000	0.000
16	16	ARG	1	0.901	0.958	9.167	27.196	27.196	0.000	0.000	0.000	0.000
17	17	PRO	0	0.029	0.021	13.947	-0.362	-0.362	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	-0.010	9.363	-1.002	-1.002	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.107	-0.041	6.026	0.466	0.466	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.952	8.727	-21.904	-21.904	0.000	0.000	0.000	0.000

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