FMO DATABASE

FMODB ID: P7G7K

Calculation Name: 1L2Y-A-MD4-38500ps

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	-53677.620108
FMO2-HF: Nuclear repulsion	46238.66623
FMO2-HF: Total energy	-7438.953878
FMO2-MP2: Total energy	-7461.28975

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.
1.513	7.177	6.575	-4.31	-7.929	0.017

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 : 0.873 / q_NPA : 0.918

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

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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	0.075	0.046	3.112	2.824	6.405	0.117	-1.711	-1.987	-0.002
4	4	ILE	0	0.006	-0.012	2.127	-5.087	-3.914	6.423	-2.393	-5.203	0.019
5	5	GLN	0	-0.028	-0.016	3.143	-3.385	-2.600	0.036	-0.199	-0.622	0.000
6	6	TRP	0	0.080	0.052	5.325	3.339	3.464	-0.001	-0.007	-0.117	0.000
7	7	LEU	0	0.024	0.001	6.319	2.881	2.881	0.000	0.000	0.000	0.000
8	8	LYS	1	0.861	0.946	7.527	29.525	29.525	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.941	-0.982	9.130	-26.804	-26.804	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	-0.008	11.121	2.220	2.220	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	0.024	11.054	0.785	0.785	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.024	-0.014	11.883	0.751	0.751	0.000	0.000	0.000	0.000
13	13	SER	0	0.014	0.027	15.094	1.204	1.204	0.000	0.000	0.000	0.000
14	14	SER	0	-0.087	-0.052	14.170	0.420	0.420	0.000	0.000	0.000	0.000
15	15	GLY	0	0.057	0.019	16.600	0.388	0.388	0.000	0.000	0.000	0.000
16	16	ARG	1	0.885	0.944	14.571	17.861	17.861	0.000	0.000	0.000	0.000
17	17	PRO	0	0.079	0.055	14.980	-0.247	-0.247	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.025	-0.032	10.886	-0.981	-0.981	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.048	7.491	0.669	0.669	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.923	-0.937	10.285	-24.850	-24.850	0.000	0.000	0.000	0.000

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