FMO DATABASE

FMODB ID: PJMJ9

Calculation Name: 1L2Y-A-MD4-4700ps

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	-55779.472174
FMO2-HF: Nuclear repulsion	48340.530369
FMO2-HF: Total energy	-7438.941805
FMO2-MP2: Total energy	-7461.290648

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.
21.055	25.252	8.589	-4.174	-8.612	0.024

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 : 0.855 / q_NPA : 0.905

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	0.095	0.057	2.601	4.116	7.111	1.427	-1.685	-2.737	0.006
4	4	ILE	0	0.080	0.045	2.138	-4.321	-3.408	7.144	-2.444	-5.613	0.017
5	5	GLN	0	-0.074	-0.039	3.857	2.299	2.588	0.018	-0.045	-0.262	0.001
6	6	TRP	0	0.055	0.014	5.934	2.567	2.567	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.013	-0.003	6.358	2.665	2.665	0.000	0.000	0.000	0.000
8	8	LYS	1	0.865	0.950	7.329	34.549	34.549	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.840	-0.933	10.055	-22.972	-22.972	0.000	0.000	0.000	0.000
10	10	GLY	0	0.018	0.017	10.852	1.792	1.792	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.048	-0.016	9.787	0.807	0.807	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.013	-0.017	10.821	0.361	0.361	0.000	0.000	0.000	0.000
13	13	SER	0	-0.042	-0.013	13.962	1.071	1.071	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	0.007	12.378	0.600	0.600	0.000	0.000	0.000	0.000
15	15	GLY	0	0.020	-0.001	14.691	0.686	0.686	0.000	0.000	0.000	0.000
16	16	ARG	1	0.793	0.900	9.454	26.461	26.461	0.000	0.000	0.000	0.000
17	17	PRO	0	0.090	0.030	13.111	-0.567	-0.567	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.006	0.029	8.163	-0.769	-0.769	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.046	5.688	0.548	0.548	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.905	-0.960	6.645	-28.838	-28.838	0.000	0.000	0.000	0.000

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