FMO DATABASE

FMODB ID: P3Q6L

Calculation Name: 1L2Y-A-MD4-42900ps

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	-54755.047636
FMO2-HF: Nuclear repulsion	47316.120027
FMO2-HF: Total energy	-7438.927609
FMO2-MP2: Total energy	-7461.316244

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.
14.288	13.311	14.361	-4.126	-9.258	0.032

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 : 0.903 / q_NPA : 0.938

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	0.100	0.072	2.157	2.954	3.313	6.877	-2.791	-4.445	0.017
4	4	ILE	0	-0.013	-0.038	1.991	-4.716	-6.646	7.474	-1.170	-4.374	0.014
5	5	GLN	0	-0.008	-0.030	4.062	6.101	6.695	0.010	-0.165	-0.439	0.001
6	6	TRP	0	0.009	0.042	5.653	2.571	2.571	0.000	0.000	0.000	0.000
7	7	LEU	0	0.005	0.002	6.557	2.417	2.417	0.000	0.000	0.000	0.000
8	8	LYS	1	0.939	0.979	8.560	24.718	24.718	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.856	-0.904	10.029	-24.628	-24.628	0.000	0.000	0.000	0.000
10	10	GLY	0	0.081	0.045	11.997	1.078	1.078	0.000	0.000	0.000	0.000
11	11	GLY	0	0.001	-0.013	10.120	0.771	0.771	0.000	0.000	0.000	0.000
12	12	PRO	0	0.014	0.001	11.141	0.393	0.393	0.000	0.000	0.000	0.000
13	13	SER	0	-0.071	-0.029	14.070	0.549	0.549	0.000	0.000	0.000	0.000
14	14	SER	0	-0.096	-0.046	12.674	0.548	0.548	0.000	0.000	0.000	0.000
15	15	GLY	0	0.077	0.049	14.808	0.828	0.828	0.000	0.000	0.000	0.000
16	16	ARG	1	0.741	0.849	8.793	26.698	26.698	0.000	0.000	0.000	0.000
17	17	PRO	0	0.096	0.046	13.840	-0.036	-0.036	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.049	-0.045	10.899	-1.357	-1.357	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.081	-0.014	6.535	-0.173	-0.173	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.959	8.810	-24.428	-24.428	0.000	0.000	0.000	0.000

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