FMO DATABASE

FMODB ID: XR9M8

Calculation Name: 1L2Y-A-MD4-64200ps

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	-55236.195289
FMO2-HF: Nuclear repulsion	47797.209367
FMO2-HF: Total energy	-7438.985922
FMO2-MP2: Total energy	-7461.326774

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.
8.566	9.597	10.233	-4.324	-6.939	0.029

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 : 0.879 / q_NPA : 0.925

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	0.099	0.045	2.688	5.218	7.913	1.951	-1.536	-3.110	0.008
4	4	ILE	0	0.016	0.003	1.880	-4.469	-6.507	8.267	-2.590	-3.638	0.020
5	5	GLN	0	-0.001	-0.018	3.867	-7.325	-6.951	0.015	-0.198	-0.191	0.001
6	6	TRP	0	0.026	0.051	5.459	2.739	2.739	0.000	0.000	0.000	0.000
7	7	LEU	0	0.012	0.004	6.184	1.924	1.924	0.000	0.000	0.000	0.000
8	8	LYS	1	0.878	0.936	6.800	33.621	33.621	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.813	-0.897	9.533	-24.979	-24.979	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.014	11.316	1.335	1.335	0.000	0.000	0.000	0.000
11	11	GLY	0	0.042	0.019	10.081	0.892	0.892	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.075	-0.037	11.040	0.052	0.052	0.000	0.000	0.000	0.000
13	13	SER	0	-0.002	0.008	14.125	0.704	0.704	0.000	0.000	0.000	0.000
14	14	SER	0	-0.051	-0.027	12.403	0.259	0.259	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.002	0.005	14.453	0.179	0.179	0.000	0.000	0.000	0.000
16	16	ARG	1	0.765	0.867	8.461	27.418	27.418	0.000	0.000	0.000	0.000
17	17	PRO	0	0.029	0.019	12.919	0.025	0.025	0.000	0.000	0.000	0.000
18	18	PRO	0	0.005	0.007	8.896	-1.606	-1.606	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.100	-0.060	5.516	0.030	0.030	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.885	-0.930	8.798	-27.451	-27.451	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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