FMO DATABASE

FMODB ID: PJMK9

Calculation Name: 1L2Y-A-NMR6-Model21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: NMR

Registration Date: 2018-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

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	-54492.832577
FMO2-HF: Nuclear repulsion	47053.339122
FMO2-HF: Total energy	-7439.493454
FMO2-MP2: Total energy	-7461.789008

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(A:1:ASN)

Summations of interaction energy for fragment #1(A: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.
30.757	34.039	0.254	-1.35	-2.187	-0.004

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.925

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.	ChainChain species.	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	A	3	TYR	0	0.089	0.043	3.397	5.604	7.842	-0.003	-0.957	-1.279	-0.002
4	A	4	ILE	0	-0.019	-0.001	2.754	6.853	7.897	0.257	-0.393	-0.908	-0.002
5	A	5	GLN	0	-0.010	-0.007	5.139	9.026	9.026	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.024	0.007	7.170	3.033	3.033	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.008	-0.010	7.667	3.272	3.272	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.891	0.952	9.014	31.461	31.461	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.778	-0.864	10.967	-20.119	-20.119	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.010	0.042	13.273	1.858	1.858	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.006	-0.007	12.438	0.964	0.964	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.017	-0.025	13.359	0.536	0.536	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.026	-0.001	16.460	1.189	1.189	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.013	-0.038	15.815	1.034	1.034	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	0.000	17.960	0.435	0.435	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.827	0.891	13.347	20.547	20.547	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.040	0.026	14.258	-0.595	-0.595	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.001	0.003	9.588	-1.044	-1.044	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.085	-0.047	6.022	0.838	0.838	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.933	-0.954	7.133	-34.135	-34.135	0.000	0.000	0.000	0.000

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