FMO DATABASE

FMODB ID: P2JKR

Calculation Name: 1L2Y-A-MD4-52500ps

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	-55370.168529
FMO2-HF: Nuclear repulsion	47931.197502
FMO2-HF: Total energy	-7438.971027
FMO2-MP2: Total energy	-7461.316492

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.
31.788	36.869	8.87	-4.578	-9.375	0.018

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 : 0.907

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	0.111	0.061	2.369	3.504	5.367	3.747	-1.968	-3.643	0.012
4	4	ILE	0	-0.012	-0.005	2.244	-4.446	-2.561	4.156	-1.649	-4.392	0.014
5	5	GLN	0	-0.020	-0.042	2.184	8.076	9.409	0.967	-0.961	-1.340	-0.008
6	6	TRP	0	0.044	0.032	5.668	3.593	3.593	0.000	0.000	0.000	0.000
7	7	LEU	0	0.003	0.011	5.680	2.455	2.455	0.000	0.000	0.000	0.000
8	8	LYS	1	0.835	0.914	6.212	39.575	39.575	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.723	-0.822	9.711	-25.456	-25.456	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.012	-0.012	11.475	1.840	1.840	0.000	0.000	0.000	0.000
11	11	GLY	0	0.025	0.014	9.994	1.223	1.223	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.052	-0.044	11.056	0.013	0.013	0.000	0.000	0.000	0.000
13	13	SER	0	-0.005	0.018	14.186	1.086	1.086	0.000	0.000	0.000	0.000
14	14	SER	0	-0.061	-0.010	12.058	0.136	0.136	0.000	0.000	0.000	0.000
15	15	GLY	0	0.006	-0.002	14.353	0.544	0.544	0.000	0.000	0.000	0.000
16	16	ARG	1	0.767	0.853	8.864	28.123	28.123	0.000	0.000	0.000	0.000
17	17	PRO	0	0.052	0.041	13.178	-0.173	-0.173	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.014	-0.025	9.721	-1.430	-1.430	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.066	-0.040	6.257	0.237	0.237	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.930	-0.941	8.516	-27.112	-27.112	0.000	0.000	0.000	0.000

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