FMO DATABASE

FMODB ID: P22RR

Calculation Name: 1L2Y-A-MD4-24400ps

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	-54199.130455
FMO2-HF: Nuclear repulsion	46760.182261
FMO2-HF: Total energy	-7438.948194
FMO2-MP2: Total energy	-7461.275518

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.
15.039	19.018	6.44	-3.737	-6.684	0.026

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 : 0.876 / q_NPA : 0.922

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	0.060	0.028	2.648	3.734	6.939	0.601	-1.503	-2.303	0.003
4	4	ILE	0	0.052	0.050	2.044	-0.204	-0.290	5.824	-2.100	-3.638	0.022
5	5	GLN	0	-0.102	-0.073	3.460	0.641	1.339	0.016	-0.118	-0.597	0.001
6	6	TRP	0	0.048	0.029	5.057	3.425	3.587	-0.001	-0.016	-0.146	0.000
7	7	LEU	0	0.005	-0.013	5.819	2.821	2.821	0.000	0.000	0.000	0.000
8	8	LYS	1	0.897	0.962	6.700	34.891	34.891	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.882	-0.929	9.978	-24.693	-24.693	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	-0.017	11.776	1.886	1.886	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.025	0.006	10.759	1.037	1.037	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.038	-0.041	11.831	0.249	0.249	0.000	0.000	0.000	0.000
13	13	SER	0	0.011	0.018	14.867	0.790	0.790	0.000	0.000	0.000	0.000
14	14	SER	0	-0.079	-0.030	12.986	1.088	1.088	0.000	0.000	0.000	0.000
15	15	GLY	0	0.073	0.046	15.378	0.781	0.781	0.000	0.000	0.000	0.000
16	16	ARG	1	0.883	0.931	13.213	19.003	19.003	0.000	0.000	0.000	0.000
17	17	PRO	0	0.086	0.057	13.487	-0.073	-0.073	0.000	0.000	0.000	0.000
18	18	PRO	0	0.001	-0.010	10.647	-1.624	-1.624	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.099	-0.049	6.697	-0.024	-0.024	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.920	-0.956	7.740	-28.689	-28.689	0.000	0.000	0.000	0.000

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