FMO DATABASE

FMODB ID: P72KK

Calculation Name: 1L2Y-A-MD4-66600ps

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	-55020.470849
FMO2-HF: Nuclear repulsion	47581.376972
FMO2-HF: Total energy	-7439.093877
FMO2-MP2: Total energy	-7461.399364

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.
22.425	27.889	2.337	-2.742	-5.057	0.012

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 : 0.900 / q_NPA : 0.920

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	0.093	0.065	3.426	3.855	6.421	0.003	-1.087	-1.482	-0.004
4	4	ILE	0	-0.024	-0.009	2.493	0.624	2.673	2.330	-1.394	-2.985	0.015
5	5	GLN	0	-0.023	-0.007	3.754	-1.071	-0.354	0.005	-0.251	-0.470	0.001
6	6	TRP	0	-0.034	-0.028	5.365	4.358	4.490	-0.001	-0.010	-0.120	0.000
7	7	LEU	0	0.048	0.007	7.083	2.758	2.758	0.000	0.000	0.000	0.000
8	8	LYS	1	0.890	0.958	7.535	33.211	33.211	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.788	-0.874	9.610	-25.653	-25.653	0.000	0.000	0.000	0.000
10	10	GLY	0	0.010	0.012	11.939	1.821	1.821	0.000	0.000	0.000	0.000
11	11	GLY	0	0.013	0.007	11.499	1.055	1.055	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.034	-0.028	12.444	0.082	0.082	0.000	0.000	0.000	0.000
13	13	SER	0	-0.013	0.007	15.809	0.886	0.886	0.000	0.000	0.000	0.000
14	14	SER	0	-0.052	-0.029	12.957	0.568	0.568	0.000	0.000	0.000	0.000
15	15	GLY	0	0.035	0.031	15.066	0.165	0.165	0.000	0.000	0.000	0.000
16	16	ARG	1	0.800	0.875	8.735	27.791	27.791	0.000	0.000	0.000	0.000
17	17	PRO	0	0.021	0.007	14.003	-0.518	-0.518	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	0.014	10.212	-1.678	-1.678	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.102	-0.066	5.772	0.111	0.111	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.907	-0.932	8.714	-25.940	-25.940	0.000	0.000	0.000	0.000

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