FMO DATABASE

FMODB ID: PG661

Calculation Name: 1L2Y-A-MD4-57400ps

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	-54850.719079
FMO2-HF: Nuclear repulsion	47411.720099
FMO2-HF: Total energy	-7438.99898
FMO2-MP2: Total energy	-7461.374315

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.
20.333	28.476	2.478	-3.619	-7.003	0.012

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 : 0.849 / q_NPA : 0.914

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	0.119	0.065	2.825	2.566	5.548	0.490	-1.140	-2.332	0.005
4	4	ILE	0	-0.008	-0.008	2.451	-4.649	-1.362	1.886	-1.585	-3.589	0.013
5	5	GLN	0	-0.042	-0.064	3.092	-5.640	-3.766	0.102	-0.894	-1.082	-0.006
6	6	TRP	0	0.042	0.050	5.638	2.772	2.772	0.000	0.000	0.000	0.000
7	7	LEU	0	0.005	-0.007	7.221	2.791	2.791	0.000	0.000	0.000	0.000
8	8	LYS	1	0.899	0.937	6.142	40.972	40.972	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.811	-0.889	10.148	-25.500	-25.500	0.000	0.000	0.000	0.000
10	10	GLY	0	0.005	0.017	12.476	1.757	1.757	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.015	11.191	0.879	0.879	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.038	12.064	0.371	0.371	0.000	0.000	0.000	0.000
13	13	SER	0	0.025	0.020	15.040	1.184	1.184	0.000	0.000	0.000	0.000
14	14	SER	0	-0.068	-0.007	13.798	0.412	0.412	0.000	0.000	0.000	0.000
15	15	GLY	0	0.045	0.008	15.978	0.461	0.461	0.000	0.000	0.000	0.000
16	16	ARG	1	0.771	0.883	10.399	25.450	25.450	0.000	0.000	0.000	0.000
17	17	PRO	0	0.079	0.035	13.909	-0.593	-0.593	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	-0.014	9.040	-0.814	-0.814	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.074	-0.054	6.180	0.312	0.312	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.940	-0.939	8.957	-22.398	-22.398	0.000	0.000	0.000	0.000

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