FMO DATABASE

FMODB ID: P39KL

Calculation Name: 1L2Y-A-MD4-63000ps

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	-55212.057574
FMO2-HF: Nuclear repulsion	47773.054769
FMO2-HF: Total energy	-7439.002805
FMO2-MP2: Total energy	-7461.357852

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.
9.307	11.447	12.862	-5.789	-9.213	0.016

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 : 0.856 / 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	0.125	0.072	2.218	5.355	5.721	5.103	-1.986	-3.482	0.011
4	4	ILE	0	-0.014	-0.018	2.006	-5.514	-6.193	7.047	-2.441	-3.928	0.017
5	5	GLN	0	0.019	-0.026	2.428	-1.288	1.165	0.712	-1.362	-1.803	-0.012
6	6	TRP	0	0.010	0.028	5.644	1.532	1.532	0.000	0.000	0.000	0.000
7	7	LEU	0	0.021	-0.003	6.553	1.788	1.788	0.000	0.000	0.000	0.000
8	8	LYS	1	0.904	0.941	7.252	31.819	31.819	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.764	-0.854	10.085	-23.385	-23.385	0.000	0.000	0.000	0.000
10	10	GLY	0	0.007	0.018	11.891	1.175	1.175	0.000	0.000	0.000	0.000
11	11	GLY	0	0.034	0.005	10.845	0.713	0.713	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.059	-0.028	11.658	0.450	0.450	0.000	0.000	0.000	0.000
13	13	SER	0	-0.041	-0.005	14.740	0.770	0.770	0.000	0.000	0.000	0.000
14	14	SER	0	-0.027	-0.017	13.102	0.268	0.268	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.018	-0.015	15.188	0.053	0.053	0.000	0.000	0.000	0.000
16	16	ARG	1	0.829	0.926	8.687	24.393	24.393	0.000	0.000	0.000	0.000
17	17	PRO	0	0.033	0.018	13.403	-0.060	-0.060	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.019	-0.017	9.476	-1.122	-1.122	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.138	-0.060	5.733	0.215	0.215	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.881	-0.935	8.564	-27.855	-27.855	0.000	0.000	0.000	0.000

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