FMO DATABASE

FMODB ID: X171Z

Calculation Name: 1L2Y-A-MD4-81700ps

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	-55711.316572
FMO2-HF: Nuclear repulsion	48272.411736
FMO2-HF: Total energy	-7438.904837
FMO2-MP2: Total energy	-7461.283348

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.
12.892	16.427	11.112	-5.763	-8.884	0.024

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 : 0.840 / q_NPA : 0.894

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	0.110	0.059	2.167	2.075	5.269	4.878	-3.376	-4.696	0.003
4	4	ILE	0	0.019	-0.007	1.976	-5.192	-5.827	6.207	-2.030	-3.542	0.022
5	5	GLN	0	-0.036	-0.020	2.897	7.043	8.019	0.027	-0.357	-0.646	-0.001
6	6	TRP	0	0.014	0.026	5.587	2.241	2.241	0.000	0.000	0.000	0.000
7	7	LEU	0	0.003	-0.010	6.228	1.987	1.987	0.000	0.000	0.000	0.000
8	8	LYS	1	0.898	0.954	7.874	30.355	30.355	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.787	-0.862	9.756	-24.270	-24.270	0.000	0.000	0.000	0.000
10	10	GLY	0	0.012	0.004	11.647	1.306	1.306	0.000	0.000	0.000	0.000
11	11	GLY	0	0.008	0.014	10.837	0.970	0.970	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.010	-0.014	11.866	-0.325	-0.325	0.000	0.000	0.000	0.000
13	13	SER	0	0.001	0.013	15.064	0.738	0.738	0.000	0.000	0.000	0.000
14	14	SER	0	-0.054	-0.009	12.544	0.301	0.301	0.000	0.000	0.000	0.000
15	15	GLY	0	0.004	-0.010	14.577	0.175	0.175	0.000	0.000	0.000	0.000
16	16	ARG	1	0.768	0.869	9.386	25.281	25.281	0.000	0.000	0.000	0.000
17	17	PRO	0	0.042	0.012	13.553	-0.210	-0.210	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.017	-0.005	8.895	-1.065	-1.065	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.135	-0.067	5.494	0.414	0.414	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.876	-0.936	7.891	-28.932	-28.932	0.000	0.000	0.000	0.000

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