FMO DATABASE

FMODB ID: PJLZ9

Calculation Name: 1L2Y-A-MD4-87500ps

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	-54942.085836
FMO2-HF: Nuclear repulsion	47502.990485
FMO2-HF: Total energy	-7439.095351
FMO2-MP2: Total energy	-7461.432422

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.
21.158	24.241	0.373	-0.925	-2.53	-0.004

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 : 0.904 / q_NPA : 0.940

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	0.062	0.015	3.721	3.431	4.386	-0.002	-0.258	-0.694	0.000
4	4	ILE	0	0.043	0.028	2.553	2.032	3.213	0.369	-0.351	-1.200	-0.003
5	5	GLN	0	-0.053	-0.039	3.436	-0.869	-0.069	0.007	-0.306	-0.501	-0.001
6	6	TRP	0	0.016	0.019	4.960	6.183	6.330	-0.001	-0.010	-0.135	0.000
7	7	LEU	0	0.032	-0.002	7.454	3.468	3.468	0.000	0.000	0.000	0.000
8	8	LYS	1	0.915	0.974	7.215	29.409	29.409	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.798	-0.905	8.971	-29.146	-29.146	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.019	11.010	2.473	2.473	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.039	-0.012	11.735	1.418	1.418	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.008	0.011	12.959	-0.039	-0.039	0.000	0.000	0.000	0.000
13	13	SER	0	-0.007	0.001	16.292	1.042	1.042	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.031	12.714	0.135	0.135	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.037	-0.006	14.717	0.283	0.283	0.000	0.000	0.000	0.000
16	16	ARG	1	0.898	0.929	9.174	28.747	28.747	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.038	-0.019	15.000	-0.766	-0.766	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.008	-0.007	11.391	-1.207	-1.207	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.066	-0.045	7.317	0.472	0.472	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.931	-0.934	9.838	-25.908	-25.908	0.000	0.000	0.000	0.000

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