FMO DATABASE

FMODB ID: P3QML

Calculation Name: 1L2Y-A-MD4-26900ps

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	-55169.899537
FMO2-HF: Nuclear repulsion	47730.97283
FMO2-HF: Total energy	-7438.926707
FMO2-MP2: Total energy	-7461.254332

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.
44.319	47.793	1.104	-1.335	-3.243	-0.006

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 : 0.884 / 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	0.143	0.088	3.872	4.172	5.689	-0.006	-0.579	-0.932	-0.002
4	4	ILE	0	0.001	-0.013	2.474	1.706	3.240	1.110	-0.639	-2.005	-0.004
5	5	GLN	0	-0.060	-0.033	3.974	8.466	8.889	0.000	-0.117	-0.306	0.000
6	6	TRP	0	0.059	0.021	5.883	3.723	3.723	0.000	0.000	0.000	0.000
7	7	LEU	0	0.056	0.044	7.605	3.266	3.266	0.000	0.000	0.000	0.000
8	8	LYS	1	0.843	0.908	7.310	38.107	38.107	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.841	-0.892	9.628	-22.173	-22.173	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	0.030	12.161	1.748	1.748	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	-0.017	12.185	1.335	1.335	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.053	-0.047	13.156	0.278	0.278	0.000	0.000	0.000	0.000
13	13	SER	0	0.010	0.026	16.572	0.892	0.892	0.000	0.000	0.000	0.000
14	14	SER	0	-0.077	-0.052	14.038	1.208	1.208	0.000	0.000	0.000	0.000
15	15	GLY	0	0.042	0.023	16.595	0.731	0.731	0.000	0.000	0.000	0.000
16	16	ARG	1	0.805	0.905	8.333	30.648	30.648	0.000	0.000	0.000	0.000
17	17	PRO	0	0.066	0.038	15.112	-0.388	-0.388	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.040	-0.025	12.008	-1.054	-1.054	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.030	7.853	0.436	0.436	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.930	-0.960	9.197	-28.782	-28.782	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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