FMO DATABASE

FMODB ID: P2JVR

Calculation Name: 1L2Y-A-MD4-80700ps

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	-55645.719417
FMO2-HF: Nuclear repulsion	48206.663649
FMO2-HF: Total energy	-7439.055768
FMO2-MP2: Total energy	-7461.423256

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.
8.678	11.567	11.189	-5.735	-8.344	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 : 0.913 / q_NPA : 0.941

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	0.119	0.047	1.863	-3.108	-4.790	9.138	-3.451	-4.005	0.023
4	4	ILE	0	-0.018	-0.008	2.381	-6.710	-3.149	2.049	-1.803	-3.807	0.006
5	5	GLN	0	-0.020	-0.037	3.859	-1.463	-0.453	0.002	-0.481	-0.532	0.000
6	6	TRP	0	-0.007	0.009	5.555	3.962	3.962	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.022	-0.021	6.973	2.635	2.635	0.000	0.000	0.000	0.000
8	8	LYS	1	0.934	0.972	7.032	35.459	35.459	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.885	-0.936	9.504	-26.100	-26.100	0.000	0.000	0.000	0.000
10	10	GLY	0	0.059	0.041	11.728	1.760	1.760	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.009	0.001	11.100	1.114	1.114	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.001	-0.014	12.158	0.122	0.122	0.000	0.000	0.000	0.000
13	13	SER	0	-0.051	-0.031	14.942	1.171	1.171	0.000	0.000	0.000	0.000
14	14	SER	0	-0.024	0.015	12.531	0.756	0.756	0.000	0.000	0.000	0.000
15	15	GLY	0	0.033	0.011	15.058	0.393	0.393	0.000	0.000	0.000	0.000
16	16	ARG	1	0.790	0.901	8.871	27.319	27.319	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.021	13.413	-0.359	-0.359	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.024	0.004	9.217	-1.203	-1.203	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.057	-0.048	5.415	0.622	0.622	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.919	-0.949	6.677	-27.692	-27.692	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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