FMO DATABASE

FMODB ID: PKR63

Calculation Name: 1L2Y-A-MD4-5600ps

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	-55969.987429
FMO2-HF: Nuclear repulsion	48531.02558
FMO2-HF: Total energy	-7438.96185
FMO2-MP2: Total energy	-7461.330294

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.
14.589	19.604	5.742	-3.655	-7.102	0.015

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 : 0.897 / q_NPA : 0.931

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	0.092	0.066	2.638	2.316	5.532	1.535	-1.729	-3.022	0.005
4	4	ILE	0	-0.002	-0.009	2.136	-5.567	-4.452	4.202	-1.666	-3.651	0.010
5	5	GLN	0	0.005	0.008	3.618	4.012	4.544	0.006	-0.250	-0.288	0.000
6	6	TRP	0	0.034	0.011	5.125	3.785	3.937	-0.001	-0.010	-0.141	0.000
7	7	LEU	0	0.025	0.007	6.686	2.784	2.784	0.000	0.000	0.000	0.000
8	8	LYS	1	0.879	0.930	7.310	28.777	28.777	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.869	-0.916	9.183	-23.790	-23.790	0.000	0.000	0.000	0.000
10	10	GLY	0	0.035	0.019	11.390	1.683	1.683	0.000	0.000	0.000	0.000
11	11	GLY	0	0.031	0.011	10.549	0.817	0.817	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.112	-0.061	11.387	0.774	0.774	0.000	0.000	0.000	0.000
13	13	SER	0	-0.015	0.025	14.524	0.753	0.753	0.000	0.000	0.000	0.000
14	14	SER	0	-0.026	-0.026	13.349	0.428	0.428	0.000	0.000	0.000	0.000
15	15	GLY	0	0.029	0.012	15.332	0.609	0.609	0.000	0.000	0.000	0.000
16	16	ARG	1	0.831	0.922	9.239	27.631	27.631	0.000	0.000	0.000	0.000
17	17	PRO	0	0.071	0.023	13.188	-0.555	-0.555	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.068	-0.029	8.263	-0.810	-0.810	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.060	-0.032	5.824	0.784	0.784	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.914	-0.941	4.884	-29.842	-29.842	0.000	0.000	0.000	0.000

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