FMO DATABASE

FMODB ID: P528Z

Calculation Name: 1L2Y-A-MD4-71800ps

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	-54849.069866
FMO2-HF: Nuclear repulsion	47410.164966
FMO2-HF: Total energy	-7438.9049
FMO2-MP2: Total energy	-7461.252544

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.
10.053	13.561	11.98	-5.876	-9.611	0.014

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 : 0.848 / q_NPA : 0.897

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	0.108	0.056	2.754	2.105	5.346	0.748	-1.578	-2.411	0.003
4	4	ILE	0	0.017	0.005	2.000	-4.732	-6.850	11.019	-3.129	-5.772	0.022
5	5	GLN	0	-0.023	-0.033	2.810	1.240	3.625	0.213	-1.169	-1.428	-0.011
6	6	TRP	0	0.019	0.011	5.879	3.120	3.120	0.000	0.000	0.000	0.000
7	7	LEU	0	0.031	0.031	5.942	2.437	2.437	0.000	0.000	0.000	0.000
8	8	LYS	1	0.866	0.939	8.147	29.983	29.983	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.907	-0.952	9.952	-24.413	-24.413	0.000	0.000	0.000	0.000
10	10	GLY	0	0.016	0.000	11.930	1.474	1.474	0.000	0.000	0.000	0.000
11	11	GLY	0	0.038	0.013	10.608	0.950	0.950	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.035	-0.017	11.444	0.210	0.210	0.000	0.000	0.000	0.000
13	13	SER	0	-0.019	0.001	14.805	1.073	1.073	0.000	0.000	0.000	0.000
14	14	SER	0	-0.019	0.006	12.639	0.417	0.417	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.026	-0.019	15.126	0.026	0.026	0.000	0.000	0.000	0.000
16	16	ARG	1	0.936	0.984	9.881	24.961	24.961	0.000	0.000	0.000	0.000
17	17	PRO	0	0.009	-0.026	13.804	-0.455	-0.455	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	0.008	8.994	-0.801	-0.801	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.081	-0.052	5.969	0.484	0.484	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.938	-0.944	8.446	-28.026	-28.026	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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