FMO DATABASE

FMODB ID: P53ZZ

Calculation Name: 1L2Y-A-MD4-9400ps

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	-55279.109034
FMO2-HF: Nuclear repulsion	47840.137925
FMO2-HF: Total energy	-7438.971109
FMO2-MP2: Total energy	-7461.346334

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.
14.341	20.418	5.564	-4.155	-7.489	0.02

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 : 0.916 / q_NPA : 0.941

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	0.109	0.063	2.307	3.192	5.630	2.519	-1.879	-3.079	0.012
4	4	ILE	0	0.017	0.002	2.171	-4.826	-2.460	3.009	-1.753	-3.623	0.011
5	5	GLN	0	-0.024	-0.029	3.427	-2.409	-1.136	0.036	-0.523	-0.787	-0.003
6	6	TRP	0	0.031	0.040	5.929	3.028	3.028	0.000	0.000	0.000	0.000
7	7	LEU	0	0.014	-0.010	6.802	2.662	2.662	0.000	0.000	0.000	0.000
8	8	LYS	1	0.851	0.933	7.260	32.373	32.373	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.796	-0.885	9.789	-23.950	-23.950	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.002	0.011	11.584	1.934	1.934	0.000	0.000	0.000	0.000
11	11	GLY	0	0.038	0.003	10.731	0.943	0.943	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.057	-0.036	11.616	0.386	0.386	0.000	0.000	0.000	0.000
13	13	SER	0	-0.026	0.002	14.900	1.124	1.124	0.000	0.000	0.000	0.000
14	14	SER	0	-0.059	-0.012	13.464	0.286	0.286	0.000	0.000	0.000	0.000
15	15	GLY	0	0.049	0.020	15.643	0.511	0.511	0.000	0.000	0.000	0.000
16	16	ARG	1	0.802	0.880	9.289	27.627	27.627	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.026	13.896	-0.307	-0.307	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.024	-0.024	9.440	-1.276	-1.276	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.106	-0.051	6.200	0.164	0.164	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.913	-0.933	7.653	-27.121	-27.121	0.000	0.000	0.000	0.000

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