FMO DATABASE

FMODB ID: PZVRN

Calculation Name: 1L2Y-A-MD4-90800ps

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	-55498.139009
FMO2-HF: Nuclear repulsion	48059.094717
FMO2-HF: Total energy	-7439.044292
FMO2-MP2: Total energy	-7461.427207

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.
12.111	17.629	3.31	-2.849	-5.979	0.023

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 : 0.906 / q_NPA : 0.930

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	0.097	0.066	2.321	-2.269	0.841	2.852	-2.068	-3.894	0.018
4	4	ILE	0	0.006	0.001	2.974	-1.587	0.654	0.459	-0.760	-1.940	0.005
5	5	GLN	0	-0.030	-0.016	4.927	3.397	3.564	-0.001	-0.021	-0.145	0.000
6	6	TRP	0	0.046	0.014	6.766	3.296	3.296	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.015	-0.012	6.902	2.858	2.858	0.000	0.000	0.000	0.000
8	8	LYS	1	0.878	0.946	8.982	27.173	27.173	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.758	-0.846	10.719	-24.179	-24.179	0.000	0.000	0.000	0.000
10	10	GLY	0	0.024	0.023	12.553	1.699	1.699	0.000	0.000	0.000	0.000
11	11	GLY	0	0.004	-0.014	11.175	1.025	1.025	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.032	-0.020	12.202	0.266	0.266	0.000	0.000	0.000	0.000
13	13	SER	0	-0.025	0.005	15.334	1.342	1.342	0.000	0.000	0.000	0.000
14	14	SER	0	-0.036	-0.027	12.747	0.179	0.179	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.010	-0.002	14.777	0.084	0.084	0.000	0.000	0.000	0.000
16	16	ARG	1	0.826	0.899	9.166	25.943	25.943	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.001	12.902	-0.132	-0.132	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.011	0.003	8.966	-1.197	-1.197	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.111	-0.054	5.281	0.096	0.096	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.894	-0.929	7.221	-25.883	-25.883	0.000	0.000	0.000	0.000

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