FMO DATABASE

FMODB ID: XR5K8

Calculation Name: 1L2Y-A-MD4-30100ps

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	-55368.240513
FMO2-HF: Nuclear repulsion	47929.239066
FMO2-HF: Total energy	-7439.001447
FMO2-MP2: Total energy	-7461.339778

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.
-11.19	-5.545	12.155	-6.64	-11.158	-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 : 0.915 / q_NPA : 0.932

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	0.118	0.071	2.427	-1.963	0.539	2.595	-1.571	-3.526	0.011
4	4	ILE	0	0.004	-0.017	1.788	-3.504	-3.355	6.978	-2.250	-4.877	0.011
5	5	GLN	0	-0.020	-0.023	2.324	-24.968	-22.180	2.583	-2.810	-2.560	-0.034
6	6	TRP	0	0.015	0.023	5.359	3.980	4.186	-0.001	-0.009	-0.195	0.000
7	7	LEU	0	0.001	-0.011	5.557	3.663	3.663	0.000	0.000	0.000	0.000
8	8	LYS	1	0.868	0.941	8.136	33.182	33.182	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.840	-0.901	9.795	-27.818	-27.818	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.012	-0.011	11.617	2.243	2.243	0.000	0.000	0.000	0.000
11	11	GLY	0	0.020	-0.004	10.693	0.904	0.904	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.033	-0.034	11.149	0.907	0.907	0.000	0.000	0.000	0.000
13	13	SER	0	-0.025	-0.004	14.071	1.355	1.355	0.000	0.000	0.000	0.000
14	14	SER	0	-0.030	0.010	13.729	0.819	0.819	0.000	0.000	0.000	0.000
15	15	GLY	0	0.037	0.023	15.791	0.540	0.540	0.000	0.000	0.000	0.000
16	16	ARG	1	0.823	0.902	9.236	27.412	27.412	0.000	0.000	0.000	0.000
17	17	PRO	0	0.087	0.054	13.433	-0.502	-0.502	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.022	-0.016	9.957	-1.323	-1.323	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.052	5.782	0.131	0.131	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.920	-0.939	6.685	-26.248	-26.248	0.000	0.000	0.000	0.000

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