FMO DATABASE

FMODB ID: P2JRR

Calculation Name: 1L2Y-A-MD4-64500ps

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	-55379.645817
FMO2-HF: Nuclear repulsion	47940.612464
FMO2-HF: Total energy	-7439.033352
FMO2-MP2: Total energy	-7461.367706

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.
2.298	9.051	3.509	-3.522	-6.74	0.019

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 : 0.912 / q_NPA : 0.926

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	0.074	0.061	2.443	0.127	4.656	2.729	-2.560	-4.698	0.022
4	4	ILE	0	0.009	0.000	2.485	0.696	2.756	0.782	-0.824	-2.018	-0.002
5	5	GLN	0	0.021	0.000	3.925	-5.174	-5.040	-0.001	-0.135	0.002	-0.001
6	6	TRP	0	-0.019	-0.041	6.925	3.559	3.559	0.000	0.000	0.000	0.000
7	7	LEU	0	0.026	0.003	6.566	2.767	2.767	0.000	0.000	0.000	0.000
8	8	LYS	1	0.888	0.966	9.635	27.542	27.542	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.840	-0.906	11.291	-22.880	-22.880	0.000	0.000	0.000	0.000
10	10	GLY	0	0.005	0.011	12.927	1.661	1.661	0.000	0.000	0.000	0.000
11	11	GLY	0	0.033	0.019	11.180	0.940	0.940	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.010	12.235	0.192	0.192	0.000	0.000	0.000	0.000
13	13	SER	0	0.010	0.009	15.079	1.170	1.170	0.000	0.000	0.000	0.000
14	14	SER	0	-0.088	-0.049	12.987	0.590	0.590	0.000	0.000	0.000	0.000
15	15	GLY	0	0.002	-0.009	15.291	0.135	0.135	0.000	0.000	0.000	0.000
16	16	ARG	1	0.842	0.913	10.420	24.370	24.370	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.038	12.507	-0.365	-0.365	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.054	-0.020	7.997	-0.893	-0.893	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.060	-0.034	4.918	0.662	0.692	-0.001	-0.003	-0.026	0.000
20	20	SER	-1	-0.930	-0.952	5.654	-32.801	-32.801	0.000	0.000	0.000	0.000

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