FMO DATABASE

FMODB ID: XQYYY

Calculation Name: 1L2Y-A-MD4-56100ps

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	-55544.211485
FMO2-HF: Nuclear repulsion	48105.23668
FMO2-HF: Total energy	-7438.974805
FMO2-MP2: Total energy	-7461.336919

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.
15.948	10.434	23.289	-7.532	-10.243	0.025

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 : 0.889 / q_NPA : 0.952

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	0.057	0.030	2.574	2.734	6.158	1.697	-1.989	-3.131	0.006
4	4	ILE	0	0.034	0.005	1.720	-3.783	-12.955	21.507	-5.813	-6.522	0.017
5	5	GLN	0	-0.018	-0.003	3.503	2.386	2.620	0.085	0.270	-0.590	0.002
6	6	TRP	0	-0.019	0.005	5.684	3.396	3.396	0.000	0.000	0.000	0.000
7	7	LEU	0	0.023	-0.008	5.898	2.793	2.793	0.000	0.000	0.000	0.000
8	8	LYS	1	0.868	0.951	6.868	33.853	33.853	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.799	-0.895	9.757	-25.421	-25.421	0.000	0.000	0.000	0.000
10	10	GLY	0	0.034	0.012	11.280	1.799	1.799	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	-0.014	9.963	0.561	0.561	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.053	-0.028	10.864	0.284	0.284	0.000	0.000	0.000	0.000
13	13	SER	0	-0.030	-0.012	14.093	0.777	0.777	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.011	12.216	0.535	0.535	0.000	0.000	0.000	0.000
15	15	GLY	0	0.047	0.022	14.281	0.668	0.668	0.000	0.000	0.000	0.000
16	16	ARG	1	0.782	0.893	9.214	26.813	26.813	0.000	0.000	0.000	0.000
17	17	PRO	0	0.070	0.034	13.430	-0.483	-0.483	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.004	-0.008	9.381	-1.378	-1.378	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.062	-0.019	5.779	0.467	0.467	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.919	-0.955	7.844	-30.053	-30.053	0.000	0.000	0.000	0.000

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