FMO DATABASE

FMODB ID: PLJZ9

Calculation Name: 1L2Y-A-MD4-16600ps

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	-56062.085853
FMO2-HF: Nuclear repulsion	48623.117518
FMO2-HF: Total energy	-7438.968335
FMO2-MP2: Total energy	-7461.337824

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.
-22.874	-16.09	9.572	-6.448	-9.906	6.9388939039072E-18

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 : 0.882 / q_NPA : 0.930

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	0.110	0.070	2.677	2.203	5.016	1.060	-1.355	-2.517	0.012
4	4	ILE	0	0.036	0.011	2.243	-6.608	-3.712	4.085	-2.277	-4.703	0.024
5	5	GLN	0	-0.085	-0.075	2.039	-30.700	-29.699	4.428	-2.812	-2.617	-0.036
6	6	TRP	0	0.046	0.040	5.782	3.773	3.773	0.000	0.000	0.000	0.000
7	7	LEU	0	0.028	0.029	6.418	2.743	2.743	0.000	0.000	0.000	0.000
8	8	LYS	1	0.887	0.924	7.009	37.472	37.472	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.803	-0.888	10.209	-26.553	-26.553	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.020	0.001	12.272	1.703	1.703	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.019	-0.034	10.779	1.150	1.150	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.037	-0.014	11.693	-0.067	-0.067	0.000	0.000	0.000	0.000
13	13	SER	0	0.002	0.008	14.772	0.645	0.645	0.000	0.000	0.000	0.000
14	14	SER	0	-0.021	-0.009	12.702	-0.227	-0.227	0.000	0.000	0.000	0.000
15	15	GLY	0	0.052	0.016	14.670	0.366	0.366	0.000	0.000	0.000	0.000
16	16	ARG	1	0.787	0.922	8.153	29.998	29.998	0.000	0.000	0.000	0.000
17	17	PRO	0	0.038	-0.009	12.694	-0.313	-0.313	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	-0.006	9.538	-1.488	-1.488	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.115	-0.043	5.328	0.073	0.073	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.898	-0.930	5.020	-37.044	-36.970	-0.001	-0.004	-0.069	0.000

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