FMO DATABASE

FMODB ID: X173Z

Calculation Name: 1L2Y-A-MD4-71500ps

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	-55148.090142
FMO2-HF: Nuclear repulsion	47709.061318
FMO2-HF: Total energy	-7439.028824
FMO2-MP2: Total energy	-7461.382809

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.
24.529	32.849	3.866	-4.064	-8.124	0.013

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 : 0.875 / q_NPA : 0.905

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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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	0.105	0.061	2.791	2.674	7.354	0.787	-2.114	-3.354	0.001
4	4	ILE	0	0.010	0.002	2.116	-4.226	-1.385	3.067	-1.703	-4.205	0.013
5	5	GLN	0	-0.023	-0.009	3.231	9.290	10.089	0.012	-0.247	-0.565	-0.001
6	6	TRP	0	0.034	0.030	6.553	2.804	2.804	0.000	0.000	0.000	0.000
7	7	LEU	0	0.026	-0.002	6.150	2.387	2.387	0.000	0.000	0.000	0.000
8	8	LYS	1	0.857	0.930	7.038	33.397	33.397	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.770	-0.854	10.205	-24.217	-24.217	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.020	-0.021	12.210	1.623	1.623	0.000	0.000	0.000	0.000
11	11	GLY	0	0.038	0.032	11.169	0.861	0.861	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.074	-0.042	12.029	0.215	0.215	0.000	0.000	0.000	0.000
13	13	SER	0	0.018	0.020	15.424	1.072	1.072	0.000	0.000	0.000	0.000
14	14	SER	0	-0.069	-0.040	13.187	0.308	0.308	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.016	15.264	0.212	0.212	0.000	0.000	0.000	0.000
16	16	ARG	1	0.775	0.882	9.667	25.689	25.689	0.000	0.000	0.000	0.000
17	17	PRO	0	0.018	-0.011	14.044	-0.318	-0.318	0.000	0.000	0.000	0.000
18	18	PRO	0	0.017	0.018	9.678	-1.005	-1.005	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.076	-0.033	6.337	0.140	0.140	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.924	-0.947	8.881	-26.377	-26.377	0.000	0.000	0.000	0.000

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