FMO DATABASE

FMODB ID: XN9MQ

Calculation Name: 1L2Y-A-MD4-87600ps

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	-55546.339812
FMO2-HF: Nuclear repulsion	48107.278788
FMO2-HF: Total energy	-7439.061024
FMO2-MP2: Total energy	-7461.402625

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.
-4.952	-8.134	17.247	-4.39	-9.674	0.019

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 : 0.860 / q_NPA : 0.918

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	0.102	0.060	2.208	5.816	5.357	7.356	-2.513	-4.383	0.010
4	4	ILE	0	0.013	-0.006	2.034	-3.658	-6.671	9.880	-1.743	-5.124	0.008
5	5	GLN	0	0.008	-0.005	3.984	-2.664	-2.410	0.012	-0.132	-0.134	0.001
6	6	TRP	0	-0.023	-0.015	5.528	2.329	2.329	0.000	0.000	0.000	0.000
7	7	LEU	0	0.058	0.034	6.421	1.881	1.881	0.000	0.000	0.000	0.000
8	8	LYS	1	0.827	0.924	7.953	25.103	25.103	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.852	-0.939	9.886	-21.971	-21.971	0.000	0.000	0.000	0.000
10	10	GLY	0	0.069	0.048	11.594	1.184	1.184	0.000	0.000	0.000	0.000
11	11	GLY	0	0.009	0.006	10.382	0.674	0.674	0.000	0.000	0.000	0.000
12	12	PRO	0	0.003	0.013	11.282	0.248	0.248	0.000	0.000	0.000	0.000
13	13	SER	0	-0.040	-0.035	14.355	0.511	0.511	0.000	0.000	0.000	0.000
14	14	SER	0	-0.042	-0.004	12.524	0.436	0.436	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.001	0.001	14.711	0.344	0.344	0.000	0.000	0.000	0.000
16	16	ARG	1	0.844	0.919	8.961	24.094	24.094	0.000	0.000	0.000	0.000
17	17	PRO	0	0.012	0.000	12.759	-0.327	-0.327	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.038	-0.019	8.424	-0.787	-0.787	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.072	-0.041	5.018	0.550	0.586	-0.001	-0.002	-0.033	0.000
20	20	SER	-1	-0.908	-0.937	6.106	-38.715	-38.715	0.000	0.000	0.000	0.000

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