FMO DATABASE

FMODB ID: PJM19

Calculation Name: 1L2Y-A-MD4-2700ps

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	-56221.910107
FMO2-HF: Nuclear repulsion	48782.906584
FMO2-HF: Total energy	-7439.003523
FMO2-MP2: Total energy	-7461.398809

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.
-5.7	-7.621	14.873	-5.781	-7.171	0.029

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 : 0.890 / 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	0.067	0.023	2.867	7.947	10.775	1.128	-1.407	-2.549	0.004
4	4	ILE	0	0.066	0.032	1.768	-1.863	-7.240	13.727	-4.278	-4.072	0.024
5	5	GLN	0	-0.031	-0.025	3.748	-1.039	-0.703	0.018	-0.048	-0.306	0.001
6	6	TRP	0	0.041	0.047	5.325	1.122	1.122	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.005	-0.030	6.060	2.039	2.039	0.000	0.000	0.000	0.000
8	8	LYS	1	0.824	0.907	6.732	33.495	33.495	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.808	-0.862	9.710	-22.408	-22.408	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	-0.018	11.817	1.250	1.250	0.000	0.000	0.000	0.000
11	11	GLY	0	0.051	0.021	10.106	0.642	0.642	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.047	-0.026	11.082	-0.020	-0.020	0.000	0.000	0.000	0.000
13	13	SER	0	-0.023	-0.004	14.368	0.502	0.502	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.025	12.344	0.436	0.436	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	0.000	14.398	0.772	0.772	0.000	0.000	0.000	0.000
16	16	ARG	1	0.819	0.901	8.245	27.043	27.043	0.000	0.000	0.000	0.000
17	17	PRO	0	0.074	0.044	13.167	-0.021	-0.021	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.033	-0.005	8.952	-1.285	-1.285	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.044	-0.023	5.831	0.113	0.113	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.965	4.288	-54.425	-54.133	0.000	-0.048	-0.244	0.000

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