FMO DATABASE

FMODB ID: P532Z

Calculation Name: 1L2Y-A-MD4-15500ps

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	-54912.931558
FMO2-HF: Nuclear repulsion	47474.07963
FMO2-HF: Total energy	-7438.851928
FMO2-MP2: Total energy	-7461.216464

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.
21.504	28.852	5.508	-4.555	-8.301	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 : 0.880 / q_NPA : 0.912

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

Sort

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	0.091	0.059	2.681	5.187	9.492	1.549	-2.234	-3.621	0.003
4	4	ILE	0	0.027	0.012	2.220	-3.521	-1.241	3.948	-2.050	-4.178	0.021
5	5	GLN	0	-0.067	-0.041	3.392	1.627	2.390	0.011	-0.271	-0.502	0.000
6	6	TRP	0	0.070	0.039	5.774	3.226	3.226	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.007	-0.003	6.808	2.769	2.769	0.000	0.000	0.000	0.000
8	8	LYS	1	0.880	0.928	5.663	41.195	41.195	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.936	-0.966	9.750	-25.840	-25.840	0.000	0.000	0.000	0.000
10	10	GLY	0	0.023	0.005	11.527	1.995	1.995	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.056	-0.017	10.352	1.023	1.023	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.019	-0.011	10.943	0.726	0.726	0.000	0.000	0.000	0.000
13	13	SER	0	-0.010	-0.004	13.776	0.987	0.987	0.000	0.000	0.000	0.000
14	14	SER	0	0.002	0.025	13.748	0.624	0.624	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.005	-0.027	16.178	0.286	0.286	0.000	0.000	0.000	0.000
16	16	ARG	1	0.904	0.960	11.432	23.234	23.234	0.000	0.000	0.000	0.000
17	17	PRO	0	0.070	0.045	13.611	-0.741	-0.741	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.023	-0.026	8.548	-0.621	-0.621	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.032	5.985	0.775	0.775	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.905	-0.940	6.595	-31.427	-31.427	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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