FMO DATABASE

FMODB ID: P398L

Calculation Name: 1L2Y-A-MD4-73000ps

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	-55428.754143
FMO2-HF: Nuclear repulsion	47989.711795
FMO2-HF: Total energy	-7439.042348
FMO2-MP2: Total energy	-7461.38023

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.
14.209	15.973	12.044	-5.465	-8.343	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 : 0.887 / q_NPA : 0.933

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	0.135	0.083	2.337	0.599	3.149	1.809	-1.700	-2.659	0.008
4	4	ILE	0	-0.008	-0.029	1.905	-7.927	-9.463	10.221	-3.415	-5.270	0.023
5	5	GLN	0	-0.050	-0.040	3.806	-1.644	-0.894	0.014	-0.350	-0.414	0.001
6	6	TRP	0	0.035	0.027	5.501	3.197	3.197	0.000	0.000	0.000	0.000
7	7	LEU	0	0.023	-0.001	6.696	2.555	2.555	0.000	0.000	0.000	0.000
8	8	LYS	1	0.872	0.943	5.767	42.193	42.193	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.819	-0.882	9.177	-26.842	-26.842	0.000	0.000	0.000	0.000
10	10	GLY	0	0.025	0.014	11.245	1.770	1.770	0.000	0.000	0.000	0.000
11	11	GLY	0	0.023	0.013	11.150	1.376	1.376	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.014	-0.013	12.155	-0.193	-0.193	0.000	0.000	0.000	0.000
13	13	SER	0	-0.015	-0.001	15.293	0.554	0.554	0.000	0.000	0.000	0.000
14	14	SER	0	-0.059	-0.021	13.304	0.347	0.347	0.000	0.000	0.000	0.000
15	15	GLY	0	0.038	0.019	15.408	0.417	0.417	0.000	0.000	0.000	0.000
16	16	ARG	1	0.780	0.870	9.034	27.852	27.852	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.023	-0.018	13.549	-0.462	-0.462	0.000	0.000	0.000	0.000
18	18	PRO	0	0.050	0.027	10.006	-1.115	-1.115	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.114	-0.044	6.307	0.742	0.742	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.952	7.767	-29.210	-29.210	0.000	0.000	0.000	0.000

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