FMO DATABASE

FMODB ID: XN9ZQ

Calculation Name: 1L2Y-A-MD4-63200ps

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	-55492.589512
FMO2-HF: Nuclear repulsion	48053.540047
FMO2-HF: Total energy	-7439.049466
FMO2-MP2: Total energy	-7461.38955

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.
12.816	10.933	14.676	-6.814	-5.979	0.021

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 : 0.834 / q_NPA : 0.913

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	0.079	0.049	3.476	7.769	11.380	-0.031	-1.791	-1.790	-0.009
4	4	ILE	0	0.068	0.042	3.715	4.261	4.736	0.012	-0.090	-0.397	0.000
5	5	GLN	0	-0.031	-0.047	1.832	-2.182	-8.151	14.695	-4.933	-3.792	0.030
6	6	TRP	0	0.017	0.004	6.807	2.473	2.473	0.000	0.000	0.000	0.000
7	7	LEU	0	0.010	-0.002	8.989	2.519	2.519	0.000	0.000	0.000	0.000
8	8	LYS	1	0.879	0.934	6.407	29.098	29.098	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.803	-0.889	11.243	-23.755	-23.755	0.000	0.000	0.000	0.000
10	10	GLY	0	0.040	0.025	13.352	1.315	1.315	0.000	0.000	0.000	0.000
11	11	GLY	0	0.002	0.008	12.625	0.725	0.725	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.043	-0.010	13.698	-0.334	-0.334	0.000	0.000	0.000	0.000
13	13	SER	0	-0.025	-0.008	16.620	0.630	0.630	0.000	0.000	0.000	0.000
14	14	SER	0	-0.046	-0.040	13.573	0.215	0.215	0.000	0.000	0.000	0.000
15	15	GLY	0	0.011	0.022	15.555	-0.173	-0.173	0.000	0.000	0.000	0.000
16	16	ARG	1	0.791	0.907	8.969	28.307	28.307	0.000	0.000	0.000	0.000
17	17	PRO	0	0.059	0.008	12.520	0.165	0.165	0.000	0.000	0.000	0.000
18	18	PRO	0	0.006	-0.006	10.871	-1.889	-1.889	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.119	-0.037	6.110	0.122	0.122	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.907	-0.947	7.205	-36.450	-36.450	0.000	0.000	0.000	0.000

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