FMO DATABASE

FMODB ID: XR9N8

Calculation Name: 1L2Y-A-MD4-50100ps

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	-55644.702026
FMO2-HF: Nuclear repulsion	48205.688455
FMO2-HF: Total energy	-7439.013572
FMO2-MP2: Total energy	-7461.355336

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.
15.757	21.57	6.817	-4.003	-8.628	0.013

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 : 0.887 / q_NPA : 0.916

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	0.105	0.058	2.318	1.541	5.238	4.051	-2.996	-4.753	0.002
4	4	ILE	0	0.019	0.006	2.405	-3.365	-1.488	2.755	-0.930	-3.702	0.011
5	5	GLN	0	0.043	0.031	4.063	2.248	2.487	0.011	-0.077	-0.173	0.000
6	6	TRP	0	-0.023	-0.023	6.226	2.335	2.335	0.000	0.000	0.000	0.000
7	7	LEU	0	0.000	-0.020	4.902	1.708	1.708	0.000	0.000	0.000	0.000
8	8	LYS	1	0.884	0.940	7.567	29.860	29.860	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.820	-0.890	10.191	-21.861	-21.861	0.000	0.000	0.000	0.000
10	10	GLY	0	0.042	0.021	12.171	1.245	1.245	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.039	0.002	10.538	0.914	0.914	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.034	-0.056	11.409	0.380	0.380	0.000	0.000	0.000	0.000
13	13	SER	0	0.017	0.026	14.536	1.005	1.005	0.000	0.000	0.000	0.000
14	14	SER	0	-0.111	-0.034	12.780	0.074	0.074	0.000	0.000	0.000	0.000
15	15	GLY	0	0.029	0.004	14.808	0.373	0.373	0.000	0.000	0.000	0.000
16	16	ARG	1	0.788	0.912	9.206	25.395	25.395	0.000	0.000	0.000	0.000
17	17	PRO	0	0.082	0.030	13.216	-0.131	-0.131	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.051	-0.012	8.999	-1.190	-1.190	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.032	-0.026	5.396	0.134	0.134	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.945	-0.957	8.421	-24.908	-24.908	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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