FMO DATABASE

FMODB ID: PZ61N

Calculation Name: 1L2Y-A-MD4-72300ps

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	-55315.831631
FMO2-HF: Nuclear repulsion	47876.78103
FMO2-HF: Total energy	-7439.050601
FMO2-MP2: Total energy	-7461.381734

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.
7.118	11.374	8.111	-3.827	-8.541	0.028

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 : 0.876 / q_NPA : 0.896

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	0.122	0.059	2.291	1.960	3.948	3.879	-2.067	-3.801	0.011
4	4	ILE	0	0.007	0.007	2.134	-5.550	-3.937	4.222	-1.488	-4.347	0.016
5	5	GLN	0	-0.018	-0.013	4.106	-4.384	-3.729	0.010	-0.272	-0.393	0.001
6	6	TRP	0	-0.007	-0.013	5.663	3.058	3.058	0.000	0.000	0.000	0.000
7	7	LEU	0	0.041	0.006	6.676	2.289	2.289	0.000	0.000	0.000	0.000
8	8	LYS	1	0.863	0.943	8.079	31.517	31.517	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.847	-0.923	10.015	-24.619	-24.619	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.020	12.183	1.435	1.435	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.009	0.000	10.988	1.061	1.061	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.002	-0.025	12.029	-0.159	-0.159	0.000	0.000	0.000	0.000
13	13	SER	0	-0.025	0.001	14.860	0.677	0.677	0.000	0.000	0.000	0.000
14	14	SER	0	-0.008	0.001	12.794	0.467	0.467	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.014	-0.003	14.892	-0.107	-0.107	0.000	0.000	0.000	0.000
16	16	ARG	1	0.820	0.929	8.943	27.126	27.126	0.000	0.000	0.000	0.000
17	17	PRO	0	0.031	0.028	13.414	-0.238	-0.238	0.000	0.000	0.000	0.000
18	18	PRO	0	0.029	-0.010	9.711	-1.116	-1.116	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.111	-0.043	5.956	0.571	0.571	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.919	-0.949	8.691	-26.870	-26.870	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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