FMO DATABASE

FMODB ID: P7G8K

Calculation Name: 1L2Y-A-MD4-48500ps

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	-54660.774296
FMO2-HF: Nuclear repulsion	47221.77266
FMO2-HF: Total energy	-7439.001635
FMO2-MP2: Total energy	-7461.317799

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.
20.35	19.064	16.13	-5.82	-9.025	0.016

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 : 0.862 / q_NPA : 0.924

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	0.086	0.063	2.820	4.299	7.006	1.103	-1.253	-2.557	0.003
4	4	ILE	0	0.038	-0.008	1.825	-6.142	-10.636	14.996	-4.430	-6.073	0.011
5	5	GLN	0	-0.033	-0.006	3.722	-3.260	-2.759	0.031	-0.137	-0.395	0.002
6	6	TRP	0	0.075	0.032	5.475	3.900	3.900	0.000	0.000	0.000	0.000
7	7	LEU	0	0.031	0.022	6.460	2.423	2.423	0.000	0.000	0.000	0.000
8	8	LYS	1	0.845	0.902	5.942	41.955	41.955	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.901	-0.936	9.298	-21.156	-21.156	0.000	0.000	0.000	0.000
10	10	GLY	0	0.023	0.026	11.203	1.712	1.712	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.047	-0.020	10.235	1.055	1.055	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.020	-0.028	11.148	0.705	0.705	0.000	0.000	0.000	0.000
13	13	SER	0	-0.039	-0.005	14.055	0.829	0.829	0.000	0.000	0.000	0.000
14	14	SER	0	0.028	0.027	13.376	0.646	0.646	0.000	0.000	0.000	0.000
15	15	GLY	0	0.014	0.000	15.649	0.527	0.527	0.000	0.000	0.000	0.000
16	16	ARG	1	0.826	0.901	13.193	21.920	21.920	0.000	0.000	0.000	0.000
17	17	PRO	0	0.046	0.014	13.870	-0.106	-0.106	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.016	0.004	9.389	-0.942	-0.942	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.044	6.130	-0.119	-0.119	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.910	-0.946	8.247	-27.896	-27.896	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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